PUBCHEM-ZINC02022940

MMsINC code: MMs02857095

• Type: Ionized
• Formula: C₅H₉N₂O₂-
• SMILES: O=C([O-])C1NNCCC1
• InChI: InChI=1/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=38.2192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.139 g/mol
• logS: 0.31813
• SlogP: -2.0071
• Reactive groups: 1

Topological Properties

• Globularity: 0.262386
• Sterimol/B1: 2.50576
• Sterimol/B2: 2.99156
• Sterimol/B3: 3.1129
• Sterimol/B4: 4.44287
• Sterimol/L: 9.41329

Surface and Volume Properties

• Accessible surface: 285.294
• Positive charged surface: 182.231
• Negative charged surface: 103.063
• Volume: 119.375
• Hydrophobic surface: 145.444
• Hydrophilic surface: 139.85

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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