NCID-ZINC01704325

MMsINC code: MMs02333156

• Type: Ionized
• Formula: C₅H₇N₂O₄-
• SMILES: O=C([O-])C1N([N+](=O)[O-])CCC1
• InChI: InChI=1/C5H8N2O4/c8-5(9)4-2-1-3-6(4)7(10)11/h4H,1-3H2,(H,8,9)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=19.9541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.121 g/mol
• logS: -0.93279
• SlogP: -1.6076
• Reactive groups: 1

Topological Properties

• Globularity: 0.310555
• Sterimol/B1: 2.90138
• Sterimol/B2: 3.40307
• Sterimol/B3: 3.55434
• Sterimol/B4: 5.14222
• Sterimol/L: 8.43832

Surface and Volume Properties

• Accessible surface: 303.526
• Positive charged surface: 146.629
• Negative charged surface: 156.897
• Volume: 126.5
• Hydrophobic surface: 150.14
• Hydrophilic surface: 153.386

Pharmacophoric Properties

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