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MMsINC code: MMs03195522

Type: Ionized
Formula: C₁₇H₁₁N₂O₆-

SMILES:

o1c(ccc1\C=C/1\C(=O)N(C)C(=O)NC\1=O)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O6/c1-19-15(21)12(14(20)18-17(19)24)8-11-6-7-13(25-11)9-2-4-10(5-3-9)16(22)23/h2-8H,1H3,(H,22,23)(H,18,20,24)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.68858 kcal/mol

Physical Properties
Molecular Weight: 339.283 g/mol	logS: -5.08171	SlogP: 0.4017	Reactive groups: 0

Topological Properties
Globularity: 0.050733	Sterimol/B1: 2.43249	Sterimol/B2: 2.44508	Sterimol/B3: 4.47907
Sterimol/B4: 8.15702	Sterimol/L: 15.9645

Surface and Volume Properties
Accessible surface: 556.785	Positive charged surface: 286.701	Negative charged surface: 270.084	Volume: 291.375
Hydrophobic surface: 318.386	Hydrophilic surface: 238.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03195521
PUBCHEM-ZINC05061811