MMsINC Database Search


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MMsINC code: MMs02662950

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C11H15NO2/c1-8(2)7-11(14)12-9-3-5-10(13)6-4-9/h3-6,8,13H,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1839 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.46459	SlogP: 2.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0621923	Sterimol/B1: 2.54696	Sterimol/B2: 3.79387	Sterimol/B3: 3.83859
Sterimol/B4: 3.95944	Sterimol/L: 14.068

Surface and Volume Properties
Accessible surface: 424.679	Positive charged surface: 283.513	Negative charged surface: 141.167	Volume: 198.625
Hydrophobic surface: 298.275	Hydrophilic surface: 126.404

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.