MMsINC Database Search


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MMsINC code: MMs00044627

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

Clc1cccc(C(=O)C)c1O

InChI:

InChI=1/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.721 kcal/mol

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.06949	SlogP: 2.2482	Reactive groups: 0

Topological Properties
Globularity: 0.0262136	Sterimol/B1: 2.33484	Sterimol/B2: 2.41185	Sterimol/B3: 4.01321
Sterimol/B4: 4.39951	Sterimol/L: 10.7496

Surface and Volume Properties
Accessible surface: 334.55	Positive charged surface: 158.943	Negative charged surface: 175.607	Volume: 148.25
Hydrophobic surface: 263.593	Hydrophilic surface: 70.957

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.