MMsINC Database Search


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MMsINC code: MMs02367150

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OCc1cc(cc(NC(=O)C)c1C)C

InChI:

InChI=1/C11H15NO2/c1-7-4-10(6-13)8(2)11(5-7)12-9(3)14/h4-5,13H,6H2,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.969 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.99974	SlogP: 2.02054	Reactive groups: 0

Topological Properties
Globularity: 0.0365182	Sterimol/B1: 1.98003	Sterimol/B2: 2.48593	Sterimol/B3: 2.58649
Sterimol/B4: 7.68679	Sterimol/L: 12.7823

Surface and Volume Properties
Accessible surface: 413.625	Positive charged surface: 273.08	Negative charged surface: 140.545	Volume: 199.375
Hydrophobic surface: 319.116	Hydrophilic surface: 94.509

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.