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MMsINC code: MMs02125361

Type: Ionized
Formula: C₁₃H₉NO₆-2

SMILES:

O=C1N(C(CCC(=O)[O-])C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7081 kcal/mol

Physical Properties
Molecular Weight: 275.216 g/mol	logS: -2.531	SlogP: -2.0688	Reactive groups: 0

Topological Properties
Globularity: 0.184324	Sterimol/B1: 3.76294	Sterimol/B2: 4.0242	Sterimol/B3: 4.47982
Sterimol/B4: 5.80599	Sterimol/L: 13.1915

Surface and Volume Properties
Accessible surface: 455.002	Positive charged surface: 189.738	Negative charged surface: 265.264	Volume: 229.75
Hydrophobic surface: 220.944	Hydrophilic surface: 234.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02125360
LOPAC-ZINC00056710