MMsINC Database Search


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MMsINC code: MMs00606451

Type: Neutral
Formula: C₁₆H₂₂ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)CCC1CCCCC1

InChI:

InChI=1/C16H22ClNO/c17-15-9-6-14(7-10-15)12-18-16(19)11-8-13-4-2-1-3-5-13/h6-7,9-10,13H,1-5,8,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0853 kcal/mol

Physical Properties
Molecular Weight: 279.811 g/mol	logS: -5.46371	SlogP: 4.5831	Reactive groups: 0

Topological Properties
Globularity: 0.0495952	Sterimol/B1: 2.81192	Sterimol/B2: 2.87724	Sterimol/B3: 4.29336
Sterimol/B4: 5.01913	Sterimol/L: 18.0896

Surface and Volume Properties
Accessible surface: 551.182	Positive charged surface: 353.701	Negative charged surface: 197.481	Volume: 283.125
Hydrophobic surface: 499.02	Hydrophilic surface: 52.162

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.