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MMsINC code: MMs02685467

Type: Tautomer
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)\C=C/Nc1ccccc1O

InChI:

InChI=1/C15H12ClNO2/c16-12-7-5-11(6-8-12)14(18)9-10-17-13-3-1-2-4-15(13)19/h1-10,17,19H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2708 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -3.9255	SlogP: 3.8541	Reactive groups: 1

Topological Properties
Globularity: 0.00532566	Sterimol/B1: 2.20961	Sterimol/B2: 2.42054	Sterimol/B3: 2.6055
Sterimol/B4: 5.36212	Sterimol/L: 17.4779

Surface and Volume Properties
Accessible surface: 490.895	Positive charged surface: 224.713	Negative charged surface: 266.182	Volume: 253.125
Hydrophobic surface: 418.854	Hydrophilic surface: 72.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02685466
PUBCHEM-ZINC00447853