NCID-ZINC01701528

MMsINC code: MMs02331068

• Type: Ionized
• Formula: C₅H₈NO₃-
• SMILES: O=C([O-])C1N(O)CCC1
• InChI: InChI=1/C5H9NO3/c7-5(8)4-2-1-3-6(4)9/h4,9H,1-3H2,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=33.5226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: 0.03046
• SlogP: -1.4101
• Reactive groups: 0

Topological Properties

• Globularity: 0.157135
• Sterimol/B1: 2.439
• Sterimol/B2: 2.96166
• Sterimol/B3: 3.30189
• Sterimol/B4: 4.13589
• Sterimol/L: 8.5952

Surface and Volume Properties

• Accessible surface: 280.957
• Positive charged surface: 173.433
• Negative charged surface: 107.523
• Volume: 114.375
• Hydrophobic surface: 156.552
• Hydrophilic surface: 124.405

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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