MMsINC Database Search


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MMsINC code: MMs01754737

Type: Neutral
Formula: C₁₂H₁₂ClNO₂

SMILES:

Clc1c2[nH]c(C(OCC)=O)c(c2ccc1)C

InChI:

InChI=1/C12H12ClNO2/c1-3-16-12(15)10-7(2)8-5-4-6-9(13)11(8)14-10/h4-6,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0593 kcal/mol

Physical Properties
Molecular Weight: 237.686 g/mol	logS: -3.4314	SlogP: 3.30642	Reactive groups: 0

Topological Properties
Globularity: 0.0158119	Sterimol/B1: 2.37521	Sterimol/B2: 2.51366	Sterimol/B3: 4.63686
Sterimol/B4: 5.66824	Sterimol/L: 14.2829

Surface and Volume Properties
Accessible surface: 453.889	Positive charged surface: 245.788	Negative charged surface: 202.689	Volume: 220.75
Hydrophobic surface: 374.937	Hydrophilic surface: 78.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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.