MMsINC Database Search


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MMsINC code: MMs02863488

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(NCc1ccccc1)CC(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)8-12(13(15)16)14-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9415 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.68064	SlogP: 2.5419	Reactive groups: 0

Topological Properties
Globularity: 0.105141	Sterimol/B1: 2.12247	Sterimol/B2: 3.08223	Sterimol/B3: 4.89085
Sterimol/B4: 6.78312	Sterimol/L: 13.1205

Surface and Volume Properties
Accessible surface: 468.756	Positive charged surface: 294.878	Negative charged surface: 173.878	Volume: 236.25
Hydrophobic surface: 330.843	Hydrophilic surface: 137.913

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.