MMsINC Database Search


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MMsINC code: MMs03159003

Type: Neutral
Formula: C₁₃H₁₃ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCCC1

InChI:

InChI=1/C13H13ClN2O/c14-10-3-4-11-9(7-10)8-12(15-11)13(17)16-5-1-2-6-16/h3-4,7-8,15H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.83 kcal/mol

Physical Properties
Molecular Weight: 248.713 g/mol	logS: -3.15451	SlogP: 3.0573	Reactive groups: 0

Topological Properties
Globularity: 0.0255224	Sterimol/B1: 2.56443	Sterimol/B2: 2.70615	Sterimol/B3: 3.24288
Sterimol/B4: 5.74759	Sterimol/L: 15.2818

Surface and Volume Properties
Accessible surface: 452.181	Positive charged surface: 248.593	Negative charged surface: 199.217	Volume: 228.75
Hydrophobic surface: 402.652	Hydrophilic surface: 49.529

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.