MMsINC Database Search


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MMsINC code: MMs02994635

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(Cc1ccccc1)C(=O)N\C=C\c1ccccc1

InChI:

InChI=1/C16H15NO2/c18-16(19-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h1-12H,13H2,(H,17,18)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1921 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.6483	SlogP: 3.8501	Reactive groups: 0

Topological Properties
Globularity: 0.0322246	Sterimol/B1: 3.24179	Sterimol/B2: 3.61707	Sterimol/B3: 3.62002
Sterimol/B4: 4.54962	Sterimol/L: 18.4972

Surface and Volume Properties
Accessible surface: 528.743	Positive charged surface: 285.498	Negative charged surface: 243.245	Volume: 256.625
Hydrophobic surface: 456.275	Hydrophilic surface: 72.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.