MMsINC Database Search


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MMsINC code: MMs02991041

Type: Neutral
Formula: C₉H₇ClO₃

SMILES:

Clc1ccc(cc1)C(=O)C(OC)=O

InChI:

InChI=1/C9H7ClO3/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5712 kcal/mol

Physical Properties
Molecular Weight: 198.605 g/mol	logS: -2.83225	SlogP: 1.6957	Reactive groups: 0

Topological Properties
Globularity: 0.0100699	Sterimol/B1: 2.37181	Sterimol/B2: 2.37559	Sterimol/B3: 3.77207
Sterimol/B4: 4.23355	Sterimol/L: 13.5041

Surface and Volume Properties
Accessible surface: 377.877	Positive charged surface: 189.951	Negative charged surface: 187.926	Volume: 171.125
Hydrophobic surface: 300.517	Hydrophilic surface: 77.36

Pharmacophoric Properties
Hydrogen bond donors: 0	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.