MMsINC Database Search


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MMsINC code: MMs02341088

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(c1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-11(17)16-14-9-7-13(8-10-14)15(18)12-5-3-2-4-6-12/h2-10,15,18H,1H3,(H,16,17)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9791 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.13325	SlogP: 2.8222	Reactive groups: 0

Topological Properties
Globularity: 0.128846	Sterimol/B1: 3.39119	Sterimol/B2: 3.41503	Sterimol/B3: 4.59559
Sterimol/B4: 4.99089	Sterimol/L: 14.0232

Surface and Volume Properties
Accessible surface: 474.698	Positive charged surface: 264.801	Negative charged surface: 209.897	Volume: 241.625
Hydrophobic surface: 383.448	Hydrophilic surface: 91.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.