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MMsINC code: MMs01873589

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)=81.773 kcal/mol

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

Topological Properties
Globularity: 0.16515	Sterimol/B1: 3.1493	Sterimol/B2: 4.29134	Sterimol/B3: 4.43398
Sterimol/B4: 5.86464	Sterimol/L: 13.0044

Surface and Volume Properties
Accessible surface: 497.741	Positive charged surface: 254.268	Negative charged surface: 243.472	Volume: 252.75
Hydrophobic surface: 198.778	Hydrophilic surface: 298.963

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:

MMs01873588
IBS-ZINC03999015