MMsINC Database Search


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MMsINC code: MMs00059701

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccccc1C(=O)N1CC(CCC1)C

InChI:

InChI=1/C13H16ClNO/c1-10-5-4-8-15(9-10)13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3617 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.11523	SlogP: 3.2121	Reactive groups: 0

Topological Properties
Globularity: 0.112181	Sterimol/B1: 3.26923	Sterimol/B2: 3.30989	Sterimol/B3: 4.12748
Sterimol/B4: 4.72329	Sterimol/L: 13.2422

Surface and Volume Properties
Accessible surface: 443.554	Positive charged surface: 268.172	Negative charged surface: 175.382	Volume: 230.875
Hydrophobic surface: 397.281	Hydrophilic surface: 46.273

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.