MMsINC Database Search


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MMsINC code: MMs02183128

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

ClCc1cc(cc(C=O)c1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0775 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.2418	SlogP: 2.51832	Reactive groups: 1

Topological Properties
Globularity: 0.0614445	Sterimol/B1: 2.49377	Sterimol/B2: 3.44574	Sterimol/B3: 3.63399
Sterimol/B4: 6.20119	Sterimol/L: 9.49293

Surface and Volume Properties
Accessible surface: 363.608	Positive charged surface: 198.294	Negative charged surface: 165.314	Volume: 167.375
Hydrophobic surface: 195.202	Hydrophilic surface: 168.406

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.