MMsINC Database Search


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MMsINC code: MMs00059925

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1cc(ccc1)C(=O)N1CCCCC1C

InChI:

InChI=1/C13H16ClNO/c1-10-5-2-3-8-15(10)13(16)11-6-4-7-12(14)9-11/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4773 kcal/mol

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

Topological Properties
Globularity: 0.102202	Sterimol/B1: 1.969	Sterimol/B2: 2.91105	Sterimol/B3: 3.74571
Sterimol/B4: 6.74789	Sterimol/L: 12.3399

Surface and Volume Properties
Accessible surface: 439.591	Positive charged surface: 257.637	Negative charged surface: 181.954	Volume: 228.25
Hydrophobic surface: 402.76	Hydrophilic surface: 36.831

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.