MMsINC Database Search


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MMsINC code: MMs02315360

Type: Neutral
Formula: C₈H₅ClO₂

SMILES:

Clc1cc2c(cc1)C(OC2)=O

InChI:

InChI=1/C8H5ClO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.15 kcal/mol

Physical Properties
Molecular Weight: 168.579 g/mol	logS: -2.6233	SlogP: 2.2768	Reactive groups: 0

Topological Properties
Globularity: 0.0272871	Sterimol/B1: 2.37632	Sterimol/B2: 2.37978	Sterimol/B3: 3.37693
Sterimol/B4: 4.64045	Sterimol/L: 9.94767

Surface and Volume Properties
Accessible surface: 323.384	Positive charged surface: 148.326	Negative charged surface: 175.057	Volume: 141.375
Hydrophobic surface: 234.71	Hydrophilic surface: 88.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.