MMsINC Database Search


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MMsINC code: MMs00584466

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2)cc1C

InChI:

InChI=1/C15H14ClNO2/c1-11-9-13(7-8-14(11)16)19-10-15(18)17-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5563 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.32645	SlogP: 3.66592	Reactive groups: 0

Topological Properties
Globularity: 0.0139188	Sterimol/B1: 2.46679	Sterimol/B2: 2.54594	Sterimol/B3: 2.95632
Sterimol/B4: 5.8222	Sterimol/L: 17.4023

Surface and Volume Properties
Accessible surface: 516.083	Positive charged surface: 271.102	Negative charged surface: 244.981	Volume: 258.375
Hydrophobic surface: 462.819	Hydrophilic surface: 53.264

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.