MMsINC Database Search


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MMsINC code: MMs00060325

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C14H19NO2/c1-10(16)11-5-7-12(8-6-11)15-13(17)9-14(2,3)4/h5-8H,9H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7079 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.65403	SlogP: 3.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0504366	Sterimol/B1: 3.22687	Sterimol/B2: 3.48681	Sterimol/B3: 3.86833
Sterimol/B4: 4.03227	Sterimol/L: 15.6871

Surface and Volume Properties
Accessible surface: 478.531	Positive charged surface: 300.332	Negative charged surface: 178.199	Volume: 243
Hydrophobic surface: 352.257	Hydrophilic surface: 126.274

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.