MMsINC Database Search


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MMsINC code: MMs00079222

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1cc(ccc1)C(=O)N1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3603 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.42868	SlogP: 3.2121	Reactive groups: 0

Topological Properties
Globularity: 0.121856	Sterimol/B1: 2.49118	Sterimol/B2: 3.70029	Sterimol/B3: 4.47101
Sterimol/B4: 5.27569	Sterimol/L: 13.2057

Surface and Volume Properties
Accessible surface: 451.31	Positive charged surface: 264.713	Negative charged surface: 186.596	Volume: 231
Hydrophobic surface: 398.624	Hydrophilic surface: 52.686

Pharmacophoric Properties
Hydrogen bond donors: 0	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.