PUBCHEM-ZINC05829544

MMsINC code: MMs03404634

• Type: Neutral
• Formula: C₄H₆N₂O₇
• SMILES: OC(CC([N+](=O)[O-])[N+](=O)[O-])C(O)=O
• InChI: InChI=1/C4H6N2O7/c7-2(4(8)9)1-3(5(10)11)6(12)13/h2-3,7H,1H2,(H,8,9)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=42.7112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.099 g/mol
• logS: -0.98776
• SlogP: -1.2985
• Reactive groups: 1

Topological Properties

• Globularity: 0.126542
• Sterimol/B1: 2.55416
• Sterimol/B2: 3.24058
• Sterimol/B3: 3.62536
• Sterimol/B4: 4.37996
• Sterimol/L: 10.0979

Surface and Volume Properties

• Accessible surface: 328.154
• Positive charged surface: 131.352
• Negative charged surface: 196.802
• Volume: 133.25
• Hydrophobic surface: 58.7779
• Hydrophilic surface: 269.3761

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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