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MMsINC code: MMs00537740

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)\C=C\C=C\C)cc1

InChI:

InChI=1/C20H17NO6/c1-2-3-4-5-18(22)21-13-6-8-14(9-7-13)27-15-10-11-16(19(23)24)17(12-15)20(25)26/h2-12H,1H3,(H,21,22)(H,23,24)(H,25,26)/b3-2+,5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7385 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -5.26783	SlogP: 3.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0539518	Sterimol/B1: 2.67646	Sterimol/B2: 4.36603	Sterimol/B3: 4.37207
Sterimol/B4: 7.58797	Sterimol/L: 19.3102

Surface and Volume Properties
Accessible surface: 654.539	Positive charged surface: 367.726	Negative charged surface: 286.813	Volume: 338.125
Hydrophobic surface: 423.263	Hydrophilic surface: 231.276

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00537741
CHEMBLOCK-ZINC03212562