MMsINC Database Search


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MMsINC code: MMs01222125

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C15H13NO2/c17-14-9-7-13(8-10-14)16-15(18)11-6-12-4-2-1-3-5-12/h1-11,17H,(H,16,18)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.055 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.49874	SlogP: 3.0441	Reactive groups: 0

Topological Properties
Globularity: 0.00888921	Sterimol/B1: 2.53129	Sterimol/B2: 2.64486	Sterimol/B3: 3.45802
Sterimol/B4: 4.17942	Sterimol/L: 17.1243

Surface and Volume Properties
Accessible surface: 492.107	Positive charged surface: 265.404	Negative charged surface: 226.703	Volume: 237.375
Hydrophobic surface: 394.942	Hydrophilic surface: 97.165

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.