MMsINC Database Search


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MMsINC code: MMs00125644

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C14H19NO2/c1-5-14(3,4)13(17)15-12-8-6-11(7-9-12)10(2)16/h6-9H,5H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0826 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.02713	SlogP: 3.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0500786	Sterimol/B1: 2.52608	Sterimol/B2: 2.87565	Sterimol/B3: 3.86256
Sterimol/B4: 5.30128	Sterimol/L: 14.9178

Surface and Volume Properties
Accessible surface: 477.819	Positive charged surface: 285.416	Negative charged surface: 192.403	Volume: 245
Hydrophobic surface: 356.667	Hydrophilic surface: 121.152

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.