NCID-ZINC01708052

MMsINC code: MMs02336031

• Type: Neutral
• Formula: C₅H₈N₂O₆
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=23.6063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.127 g/mol
• logS: -1.57466
• SlogP: 0.1208
• Reactive groups: 1

Topological Properties

• Globularity: 0.213683
• Sterimol/B1: 2.27922
• Sterimol/B2: 2.46255
• Sterimol/B3: 4.98989
• Sterimol/B4: 5.0644
• Sterimol/L: 11.1048

Surface and Volume Properties

• Accessible surface: 337.109
• Positive charged surface: 136.667
• Negative charged surface: 200.442
• Volume: 143.875
• Hydrophobic surface: 87.934
• Hydrophilic surface: 249.175

Pharmacophoric Properties

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