MMsINC Database Search


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MMsINC code: MMs00086971

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C13H19NO2/c1-13(2,3)14-12(15)9-10-5-7-11(16-4)8-6-10/h5-8H,9H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8793 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.62449	SlogP: 2.15237	Reactive groups: 0

Topological Properties
Globularity: 0.0901074	Sterimol/B1: 1.98416	Sterimol/B2: 3.33634	Sterimol/B3: 4.14711
Sterimol/B4: 5.79728	Sterimol/L: 15.26

Surface and Volume Properties
Accessible surface: 475.119	Positive charged surface: 342.516	Negative charged surface: 132.603	Volume: 233.25
Hydrophobic surface: 386.403	Hydrophilic surface: 88.716

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.