MMsINC Database Search


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MMsINC code: MMs00784185

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/h2-11,19H,1H3,(H,18,21)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.112 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.9165	SlogP: 2.8019	Reactive groups: 1

Topological Properties
Globularity: 0.0550393	Sterimol/B1: 2.27581	Sterimol/B2: 2.57162	Sterimol/B3: 4.09261
Sterimol/B4: 8.67789	Sterimol/L: 16.0754

Surface and Volume Properties
Accessible surface: 548.819	Positive charged surface: 340.365	Negative charged surface: 208.454	Volume: 280.625
Hydrophobic surface: 433.955	Hydrophilic surface: 114.864

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