MMsINC Database Search


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MMsINC code: MMs00059667

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccccc1C(=O)N1CCCCC1C

InChI:

InChI=1/C13H16ClNO/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14/h2-3,7-8,10H,4-6,9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.629 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.24067	SlogP: 3.3546	Reactive groups: 0

Topological Properties
Globularity: 0.104647	Sterimol/B1: 2.58343	Sterimol/B2: 2.60704	Sterimol/B3: 3.87075
Sterimol/B4: 6.61695	Sterimol/L: 12.3074

Surface and Volume Properties
Accessible surface: 434.026	Positive charged surface: 264.667	Negative charged surface: 169.359	Volume: 229.25
Hydrophobic surface: 403.681	Hydrophilic surface: 30.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.