MMsINC Database Search


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MMsINC code: MMs00583276

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

Clc1ccccc1NC(=O)NC1CCCCC1

InChI:

InChI=1/C13H17ClN2O/c14-11-8-4-5-9-12(11)16-13(17)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4019 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -3.63362	SlogP: 3.7942	Reactive groups: 0

Topological Properties
Globularity: 0.0695171	Sterimol/B1: 2.49831	Sterimol/B2: 3.06047	Sterimol/B3: 4.20475
Sterimol/B4: 6.27825	Sterimol/L: 14.9508

Surface and Volume Properties
Accessible surface: 478.668	Positive charged surface: 298.179	Negative charged surface: 180.489	Volume: 242.625
Hydrophobic surface: 429.254	Hydrophilic surface: 49.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.