MMsINC Database Search


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MMsINC code: MMs02472850

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1ccccc1\C=C/c1nc2c(cc1O)cccc2

InChI:

InChI=1/C17H12ClNO/c18-14-7-3-1-5-12(14)9-10-16-17(20)11-13-6-2-4-8-15(13)19-16/h1-11,20H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3103 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -4.74596	SlogP: 4.7642	Reactive groups: 0

Topological Properties
Globularity: 0.133118	Sterimol/B1: 3.0586	Sterimol/B2: 4.07107	Sterimol/B3: 4.30396
Sterimol/B4: 7.51548	Sterimol/L: 11.9452

Surface and Volume Properties
Accessible surface: 472.069	Positive charged surface: 240.099	Negative charged surface: 227.126	Volume: 261.5
Hydrophobic surface: 417.594	Hydrophilic surface: 54.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.