MMsINC Database Search


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MMsINC code: MMs02552664

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cc(cc(C=O)c1O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6323 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.75247	SlogP: 2.42047	Reactive groups: 1

Topological Properties
Globularity: 0.0707539	Sterimol/B1: 2.08475	Sterimol/B2: 3.40254	Sterimol/B3: 4.0205
Sterimol/B4: 5.6501	Sterimol/L: 10.8377

Surface and Volume Properties
Accessible surface: 368.659	Positive charged surface: 203.954	Negative charged surface: 164.705	Volume: 167.125
Hydrophobic surface: 251.264	Hydrophilic surface: 117.395

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.