MMsINC Database Search


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MMsINC code: MMs02551396

Type: Neutral
Formula: C₇H₅ClO₂

SMILES:

Clc1cc(O)c(cc1)C=O

InChI:

InChI=1/C7H5ClO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1969 kcal/mol

Physical Properties
Molecular Weight: 156.568 g/mol	logS: -1.76333	SlogP: 1.8581	Reactive groups: 1

Topological Properties
Globularity: 0.0109647	Sterimol/B1: 2.097	Sterimol/B2: 2.27262	Sterimol/B3: 2.72122
Sterimol/B4: 4.99494	Sterimol/L: 10.1238

Surface and Volume Properties
Accessible surface: 311.199	Positive charged surface: 143.871	Negative charged surface: 167.328	Volume: 131
Hydrophobic surface: 205.802	Hydrophilic surface: 105.397

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.