MMsINC Database Search


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MMsINC code: MMs02551424

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

ClCc1cc(C=O)c(O)c(c1)C

InChI:

InChI=1/C9H9ClO2/c1-6-2-7(4-10)3-8(5-11)9(6)12/h2-3,5,12H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9602 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -1.92835	SlogP: 2.51832	Reactive groups: 1

Topological Properties
Globularity: 0.0607351	Sterimol/B1: 2.35978	Sterimol/B2: 2.49978	Sterimol/B3: 3.43595
Sterimol/B4: 7.51449	Sterimol/L: 10.0113

Surface and Volume Properties
Accessible surface: 365.165	Positive charged surface: 201.944	Negative charged surface: 163.221	Volume: 168.375
Hydrophobic surface: 189.809	Hydrophilic surface: 175.356

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.