MMsINC Database Search


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MMsINC code: MMs02364790

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1cc(NC(=O)C(CC)(C)C)ccc1

InChI:

InChI=1/C12H17NO2/c1-4-12(2,3)11(15)13-9-6-5-7-10(14)8-9/h5-8,14H,4H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.632 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.35291	SlogP: 2.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0736022	Sterimol/B1: 2.90472	Sterimol/B2: 3.71926	Sterimol/B3: 3.96436
Sterimol/B4: 4.14729	Sterimol/L: 13.4379

Surface and Volume Properties
Accessible surface: 430.105	Positive charged surface: 270.135	Negative charged surface: 159.969	Volume: 215.25
Hydrophobic surface: 298.489	Hydrophilic surface: 131.616

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.