MMsINC Database Search


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MMsINC code: MMs03806076

Type: Tautomer
Formula: C₁₅H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C15H13NO3/c17-13-8-6-12(7-9-13)16-15(19)10-14(18)11-4-2-1-3-5-11/h1-10,17-18H,(H,16,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7854 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.17282	SlogP: 2.9298	Reactive groups: 0

Topological Properties
Globularity: 0.100565	Sterimol/B1: 2.52918	Sterimol/B2: 3.3683	Sterimol/B3: 3.86902
Sterimol/B4: 7.17496	Sterimol/L: 13.1052

Surface and Volume Properties
Accessible surface: 485.61	Positive charged surface: 288.347	Negative charged surface: 197.263	Volume: 242.5
Hydrophobic surface: 364.325	Hydrophilic surface: 121.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03806072
PUBCHEM-ZINC06578513