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MMsINC code: MMs00784184

Type: Tautomer
Formula: C₁₇H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C17H15NO4/c1-22-14-9-7-12(8-10-14)15(19)11-16(20)17(21)18-13-5-3-2-4-6-13/h2-11,20H,1H3,(H,18,21)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.117 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.9165	SlogP: 2.9585	Reactive groups: 1

Topological Properties
Globularity: 0.00652599	Sterimol/B1: 2.33828	Sterimol/B2: 3.03438	Sterimol/B3: 4.27615
Sterimol/B4: 5.57423	Sterimol/L: 18.437

Surface and Volume Properties
Accessible surface: 543.337	Positive charged surface: 325.769	Negative charged surface: 217.567	Volume: 279.875
Hydrophobic surface: 434.742	Hydrophilic surface: 108.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00784181
CHEMBRIDGE-ZINC04754461