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MMsINC code: MMs00064394

Type: Ionized
Formula: C₁₁H₈NO₆-3

SMILES:

O=C([O-])c1ccc(cc1NCCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C11H11NO6/c13-9(14)3-4-12-8-5-6(10(15)16)1-2-7(8)11(17)18/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)(H,17,18)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5064 kcal/mol

Physical Properties
Molecular Weight: 250.186 g/mol	logS: -1.77925	SlogP: -3.0345	Reactive groups: 0

Topological Properties
Globularity: 0.0279434	Sterimol/B1: 2.95001	Sterimol/B2: 2.95314	Sterimol/B3: 5.31623
Sterimol/B4: 5.6665	Sterimol/L: 12.6812

Surface and Volume Properties
Accessible surface: 436.417	Positive charged surface: 179.71	Negative charged surface: 256.707	Volume: 208.125
Hydrophobic surface: 161.893	Hydrophilic surface: 274.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs00064393
ASINEX-ZINC00048205