Molecular Properties | |
SMILES: | O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)OCc1ccccc1 |
MW: | 485.15 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 71.53 |
cLogP: | 5.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
MAT-POS-4223bc15-22
0.773
MAT-POS-4223bc15-25
0.750
EDJ-MED-c40d95bc-2
0.750
MAT-POS-4223bc15-21
0.750
MAT-POS-4223bc15-24
0.720
MAT-POS-8293a91a-4
0.717
MAT-POS-8293a91a-5
0.717
MAT-POS-4223bc15-23
0.717
VLA-UNK-5b0345c3-2
0.714
MAT-POS-5cd9ea36-13
0.699
MAT-POS-5cd9ea36-15
0.692
JOH-UNI-ededfdb6-1
0.683
EDJ-MED-c82a5324-2
0.679
RAL-THA-ee48ba5f-4
0.676
VLA-UNK-5b0345c3-3
0.676
EDJ-MED-e9a22d5d-1
0.673
RAL-THA-ee48ba5f-5
0.667
EDJ-MED-c82a5324-3
0.664
PET-UNK-162c14b2-1
0.663
MAT-POS-61f37a1a-12
0.663
NIR-WEI-dcc3321b-6
0.657
MAT-UNK-35705829-1
0.657
MAT-POS-4223bc15-26
0.650
MIC-UNK-482af05e-2
0.650
MAT-POS-4223bc15-27
0.650
MAT-POS-4223bc15-28
0.648
RAL-THA-ee48ba5f-1
0.642
EDJ-MED-fa7708b3-1
0.642
MIC-UNK-482af05e-1
0.638
NIR-WEI-dcc3321b-5
0.638
MAT-UNK-f490e871-1
0.636
RAL-THA-ee48ba5f-2
0.636
ALF-EVA-0e90125c-9
0.633
PET-UNK-5ba9a1cb-3
0.633
PET-UNK-5ba9a1cb-2
0.633
PET-UNK-5ba9a1cb-1
0.627
EDJ-MED-fa7708b3-2
0.627
RAL-THA-ee48ba5f-6
0.624
MAT-UNK-04ae9652-1
0.620
MAT-POS-24589f88-2
0.612
MAT-POS-dd3ad2b5-3
0.612
MAT-POS-dd3ad2b5-4
0.612
MAT-POS-4223bc15-19
0.612
RAL-THA-6e4c80cf-1
0.612
MAT-POS-24589f88-3
0.612
MAT-POS-4223bc15-6
0.610
CLI-TLC-36f34aa2-1
0.609
MAT-POS-dd3ad2b5-1
0.608
BEN-DND-f2e727cd-6
0.608
RAL-THA-6e4c80cf-2
0.607
MAT-POS-4223bc15-20
0.607
EDJ-MED-fa7708b3-3
0.607
RAL-THA-ee48ba5f-3
0.607
DAR-DIA-d8bd013f-9
0.600
DAR-DIA-d8bd013f-10
0.600
EDJ-MED-0186a59b-2
0.598
BRU-THA-d60fe444-1
0.598
MAT-POS-4223bc15-13
0.598
EDJ-MED-7889e8da-3
0.598
PET-UNK-9b23ef84-2
0.596
MAT-POS-dd3ad2b5-2
0.596
MAT-POS-4223bc15-3
0.594
MAT-POS-4223bc15-1
0.594
NIR-WEI-dcc3321b-1
0.592
DAR-DIA-4987d2cd-1
0.591
MAT-POS-5cd9ea36-20
0.591
PET-UNK-af70882d-4
0.591
MAT-POS-4223bc15-4
0.589
MAT-POS-4223bc15-2
0.589
PET-UNK-d61f3ea6-2
0.589
MAT-POS-4223bc15-5
0.587
MAT-POS-5cd9ea36-2
0.587
MAT-POS-5cd9ea36-17
0.587
NIR-WEI-dcc3321b-4
0.587
PET-UNK-af70882d-2
0.586
MAT-POS-5cd9ea36-16
0.586
MAT-POS-4223bc15-18
0.585
BRU-THA-98e973b9-1
0.583
MAT-POS-4223bc15-35
0.583
MAT-POS-5cd9ea36-24
0.582
EDJ-MED-76744c27-3
0.582
MAT-POS-5cd9ea36-4
0.582
ALF-EVA-0e90125c-1
0.580
MAT-POS-dd3ad2b5-5
0.579
MAT-POS-4223bc15-17
0.579
EDJ-MED-1981ceba-2
0.578
BEN-DND-32596b04-7
0.578
NIR-WEI-dcc3321b-3
0.577
EDJ-MED-7f6e5b75-1
0.577
EDJ-MED-009f762b-5
0.577
MAT-POS-4223bc15-9
0.577
MAT-POS-61f37a1a-2
0.577
PET-UNK-af70882d-3
0.577
EDJ-MED-76744c27-5
0.577
MAT-POS-5cd9ea36-3
0.577
EDJ-MED-12c4873b-3
0.574
ALP-POS-1460fd94-1
0.574
DAR-DIA-4987d2cd-2
0.573
MAT-POS-4223bc15-7
0.573
MAT-POS-4223bc15-15
0.573