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MMsINC code: MMs02955892

Type: Neutral
Formula: C₁₂H₁₄N₂O₈

SMILES:

O1CC(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])c(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.075 kcal/mol

Physical Properties
Molecular Weight: 314.25 g/mol	logS: -1.50556	SlogP: -0.8561	Reactive groups: 0

Topological Properties
Globularity: 0.087525	Sterimol/B1: 2.93403	Sterimol/B2: 3.69546	Sterimol/B3: 4.05969
Sterimol/B4: 5.92158	Sterimol/L: 14.266

Surface and Volume Properties
Accessible surface: 497.957	Positive charged surface: 289.408	Negative charged surface: 208.549	Volume: 251.625
Hydrophobic surface: 191.368	Hydrophilic surface: 306.589

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

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Ions/Tautomers related molecules

MMs02955893
PUBCHEM-ZINC02897216