MMsINC Database Search


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MMsINC code: MMs00589881

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C15H13NO2/c1-11(17)16-14-9-7-13(8-10-14)15(18)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1256 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.66714	SlogP: 2.876	Reactive groups: 0

Topological Properties
Globularity: 0.0267347	Sterimol/B1: 2.87607	Sterimol/B2: 2.95758	Sterimol/B3: 3.52315
Sterimol/B4: 5.00053	Sterimol/L: 15.5843

Surface and Volume Properties
Accessible surface: 465.436	Positive charged surface: 255.557	Negative charged surface: 209.879	Volume: 236.875
Hydrophobic surface: 378.785	Hydrophilic surface: 86.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.