MMsINC Database Search


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MMsINC code: MMs02650765

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

Clc1cc(nc2c1cc(cc2)C(OCC)=O)C

InChI:

InChI=1/C13H12ClNO2/c1-3-17-13(16)9-4-5-12-10(7-9)11(14)6-8(2)15-12/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0523 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -3.73004	SlogP: 3.37332	Reactive groups: 0

Topological Properties
Globularity: 0.0108195	Sterimol/B1: 2.37616	Sterimol/B2: 2.5118	Sterimol/B3: 3.42158
Sterimol/B4: 6.07147	Sterimol/L: 15.7176

Surface and Volume Properties
Accessible surface: 473.215	Positive charged surface: 261.806	Negative charged surface: 205.712	Volume: 230.25
Hydrophobic surface: 394.609	Hydrophilic surface: 78.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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.