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MMsINC code: MMs03271802

Type: Tautomer
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2cc(ccc2OC1)C\1NC(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1

InChI:

InChI=1/C19H15NO6/c1-24-12-5-2-10(3-6-12)17(21)15-16(20-19(23)18(15)22)11-4-7-13-14(8-11)26-9-25-13/h2-8,16,21H,9H2,1H3,(H,20,23)/b17-15-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8057 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -3.97407	SlogP: 2.2287	Reactive groups: 1

Topological Properties
Globularity: 0.167654	Sterimol/B1: 3.24988	Sterimol/B2: 3.71921	Sterimol/B3: 4.05658
Sterimol/B4: 7.3527	Sterimol/L: 14.755

Surface and Volume Properties
Accessible surface: 534.822	Positive charged surface: 340.635	Negative charged surface: 194.187	Volume: 309
Hydrophobic surface: 327.373	Hydrophilic surface: 207.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03271800
PUBCHEM-ZINC05445689