MMsINC Database Search


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MMsINC code: MMs00044720

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cc(O)c(cc1)C(=O)CC

InChI:

InChI=1/C9H9ClO2/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6448 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.27126	SlogP: 2.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0272006	Sterimol/B1: 2.41182	Sterimol/B2: 2.44411	Sterimol/B3: 4.03173
Sterimol/B4: 4.22663	Sterimol/L: 12.5253

Surface and Volume Properties
Accessible surface: 368.481	Positive charged surface: 192.442	Negative charged surface: 176.039	Volume: 168.5
Hydrophobic surface: 277.252	Hydrophilic surface: 91.229

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.