MMsINC Database Search


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MMsINC code: MMs01742953

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(CNC(=O)c1ccc(cc1)C)(C)C

InChI:

InChI=1/C12H17NO2/c1-9-4-6-10(7-5-9)11(14)13-8-12(2,3)15/h4-7,15H,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4513 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.45681	SlogP: 1.49572	Reactive groups: 0

Topological Properties
Globularity: 0.0432507	Sterimol/B1: 2.93848	Sterimol/B2: 3.39743	Sterimol/B3: 3.46904
Sterimol/B4: 4.90247	Sterimol/L: 14.5197

Surface and Volume Properties
Accessible surface: 445.99	Positive charged surface: 273.96	Negative charged surface: 172.03	Volume: 217.125
Hydrophobic surface: 332.597	Hydrophilic surface: 113.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.