MMsINC Database Search


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MMsINC code: MMs02672514

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cccc(C(OC)=O)c1C

InChI:

InChI=1/C9H9ClO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8201 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.66137	SlogP: 2.43502	Reactive groups: 0

Topological Properties
Globularity: 0.025656	Sterimol/B1: 2.05948	Sterimol/B2: 2.34796	Sterimol/B3: 2.50651
Sterimol/B4: 6.69179	Sterimol/L: 11.5561

Surface and Volume Properties
Accessible surface: 363.123	Positive charged surface: 213.165	Negative charged surface: 149.958	Volume: 168.625
Hydrophobic surface: 334.845	Hydrophilic surface: 28.278

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.