MMsINC Database Search


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MMsINC code: MMs00733263

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)N1CCCC1

InChI:

InChI=1/C14H17ClN2O2/c15-12-5-3-11(4-6-12)9-13(18)16-10-14(19)17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0598 kcal/mol

Physical Properties
Molecular Weight: 280.755 g/mol	logS: -2.94573	SlogP: 1.62107	Reactive groups: 0

Topological Properties
Globularity: 0.0506872	Sterimol/B1: 2.5578	Sterimol/B2: 3.47278	Sterimol/B3: 4.2973
Sterimol/B4: 4.81058	Sterimol/L: 17.8587

Surface and Volume Properties
Accessible surface: 530.559	Positive charged surface: 332.667	Negative charged surface: 197.892	Volume: 264
Hydrophobic surface: 447.961	Hydrophilic surface: 82.598

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.