MMsINC Database Search


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MMsINC code: MMs03007340

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(=O)C)cc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.904 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.58376	SlogP: 2.78242	Reactive groups: 0

Topological Properties
Globularity: 0.112302	Sterimol/B1: 2.44036	Sterimol/B2: 3.61004	Sterimol/B3: 3.63266
Sterimol/B4: 7.24747	Sterimol/L: 11.0253

Surface and Volume Properties
Accessible surface: 434.303	Positive charged surface: 288.206	Negative charged surface: 146.097	Volume: 216
Hydrophobic surface: 315.221	Hydrophilic surface: 119.082

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.