MMsINC Database Search


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MMsINC code: MMs00768490

Type: Tautomer
Formula: C₁₇H₁₅NO₃

SMILES:

O=C(\C=C(\O)/c1ccc(cc1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H15NO3/c1-12-7-9-13(10-8-12)15(19)11-16(20)17(21)18-14-5-3-2-4-6-14/h2-11,19H,1H3,(H,18,21)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6029 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.34004	SlogP: 3.10172	Reactive groups: 1

Topological Properties
Globularity: 0.0372121	Sterimol/B1: 2.35785	Sterimol/B2: 3.00932	Sterimol/B3: 3.62929
Sterimol/B4: 7.92	Sterimol/L: 16.3779

Surface and Volume Properties
Accessible surface: 531.005	Positive charged surface: 307.042	Negative charged surface: 223.962	Volume: 272.25
Hydrophobic surface: 426.364	Hydrophilic surface: 104.641

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:

MMs00768487
CHEMBRIDGE-ZINC04335662