MMsINC Database Search


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MMsINC code: MMs02665983

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC1C

InChI:

InChI=1/C13H16ClNO/c1-9-8-12(9)13(16)15-7-6-10-2-4-11(14)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,15,16)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6709 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.15085	SlogP: 2.65467	Reactive groups: 0

Topological Properties
Globularity: 0.0788571	Sterimol/B1: 2.15038	Sterimol/B2: 3.23943	Sterimol/B3: 4.09635
Sterimol/B4: 5.05697	Sterimol/L: 15.8504

Surface and Volume Properties
Accessible surface: 487.731	Positive charged surface: 280.67	Negative charged surface: 207.061	Volume: 237.875
Hydrophobic surface: 431.796	Hydrophilic surface: 55.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.