MMsINC Database Search


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MMsINC code: MMs03544182

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

OCc1ccccc1NC(=O)\C=C/c1ccccc1

InChI:

InChI=1/C16H15NO2/c18-12-14-8-4-5-9-15(14)17-16(19)11-10-13-6-2-1-3-7-13/h1-11,18H,12H2,(H,17,19)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2697 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.63171	SlogP: 3.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0826599	Sterimol/B1: 2.84086	Sterimol/B2: 3.2698	Sterimol/B3: 4.03563
Sterimol/B4: 6.21685	Sterimol/L: 13.9012

Surface and Volume Properties
Accessible surface: 490.807	Positive charged surface: 300.927	Negative charged surface: 189.88	Volume: 255
Hydrophobic surface: 418.064	Hydrophilic surface: 72.743

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.