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MMsINC code: MMs01873591

Type: Ionized
Formula: C₁₂H₁₃N₂O₈-

SMILES:

O1C(CO)C(O)C(O)C1Nc1cc(cc([N+](=O)[O-])c1)C(=O)[O-]

InChI:

InChI=1/C12H14N2O8/c15-4-8-9(16)10(17)11(22-8)13-6-1-5(12(18)19)2-7(3-6)14(20)21/h1-3,8-11,13,15-17H,4H2,(H,18,19)/p-1/t8-,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9302 kcal/mol

Physical Properties
Molecular Weight: 313.242 g/mol	logS: -1.76601	SlogP: -2.1908	Reactive groups: 0

Topological Properties
Globularity: 0.13002	Sterimol/B1: 3.07135	Sterimol/B2: 4.3581	Sterimol/B3: 4.77661
Sterimol/B4: 5.54571	Sterimol/L: 14.1355

Surface and Volume Properties
Accessible surface: 502.663	Positive charged surface: 252.979	Negative charged surface: 249.684	Volume: 252
Hydrophobic surface: 187.625	Hydrophilic surface: 315.038

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

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:

MMs01873590
IBS-ZINC03999016