MMsINC Database Search


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MMsINC code: MMs02248836

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(C(=O)Nc1ccc(cc1)C)(C)C

InChI:

InChI=1/C11H15NO2/c1-8-4-6-9(7-5-8)12-10(13)11(2,3)14/h4-7,14H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.225 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.51277	SlogP: 1.70442	Reactive groups: 0

Topological Properties
Globularity: 0.06065	Sterimol/B1: 3.15164	Sterimol/B2: 3.39289	Sterimol/B3: 3.40612
Sterimol/B4: 4.08459	Sterimol/L: 12.9422

Surface and Volume Properties
Accessible surface: 420.268	Positive charged surface: 255.582	Negative charged surface: 164.686	Volume: 201.625
Hydrophobic surface: 313.125	Hydrophilic surface: 107.143

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.