NCID-ZINC01708052

MMsINC code: MMs02336032

• Type: Ionized
• Formula: C₅H₇N₂O₆-
• SMILES: O=C([O-])CCC([N+](=O)[O-])([N+](=O)[O-])C
• InChI: InChI=1/C5H8N2O6/c1-5(6(10)11,7(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=9.48462 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.119 g/mol
• logS: -1.83511
• SlogP: -1.2139
• Reactive groups: 1

Topological Properties

• Globularity: 0.281972
• Sterimol/B1: 2.34509
• Sterimol/B2: 2.54467
• Sterimol/B3: 4.97042
• Sterimol/B4: 5.14429
• Sterimol/L: 10.7138

Surface and Volume Properties

• Accessible surface: 334.899
• Positive charged surface: 110.363
• Negative charged surface: 224.536
• Volume: 142.25
• Hydrophobic surface: 87.4285
• Hydrophilic surface: 247.4705

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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