MMsINC Database Search


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MMsINC code: MMs02189971

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C15H12ClNO2/c16-14-7-2-1-4-11(14)8-9-15(19)17-12-5-3-6-13(18)10-12/h1-10,18H,(H,17,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8781 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.23303	SlogP: 3.6975	Reactive groups: 0

Topological Properties
Globularity: 0.016543	Sterimol/B1: 2.37915	Sterimol/B2: 2.7142	Sterimol/B3: 3.48464
Sterimol/B4: 6.15014	Sterimol/L: 16.5059

Surface and Volume Properties
Accessible surface: 503.17	Positive charged surface: 241.903	Negative charged surface: 261.267	Volume: 252.625
Hydrophobic surface: 407.031	Hydrophilic surface: 96.139

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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Ions/Tautomers related molecules: no related molecules available.