MMsINC Database Search


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MMsINC code: MMs00267586

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(CCC)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C13H17NO2/c1-2-7-16-12-5-3-10(4-6-12)11-8-13(15)14-9-11/h3-6,11H,2,7-9H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3988 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.07716	SlogP: 2.0789	Reactive groups: 0

Topological Properties
Globularity: 0.0547662	Sterimol/B1: 2.34475	Sterimol/B2: 3.48751	Sterimol/B3: 3.51126
Sterimol/B4: 5.63037	Sterimol/L: 15.437

Surface and Volume Properties
Accessible surface: 466.233	Positive charged surface: 322.728	Negative charged surface: 143.504	Volume: 224.75
Hydrophobic surface: 350.392	Hydrophilic surface: 115.841

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