MMsINC Database Search


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MMsINC code: MMs00729827

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)CC(=O)NCCCOC

InChI:

InChI=1/C12H16ClNO2/c1-16-8-2-7-14-12(15)9-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2601 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.67118	SlogP: 2.03517	Reactive groups: 0

Topological Properties
Globularity: 0.0528117	Sterimol/B1: 3.31995	Sterimol/B2: 3.62256	Sterimol/B3: 3.62684
Sterimol/B4: 3.89185	Sterimol/L: 18.0258

Surface and Volume Properties
Accessible surface: 498.071	Positive charged surface: 332.051	Negative charged surface: 166.02	Volume: 234.25
Hydrophobic surface: 444.795	Hydrophilic surface: 53.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.