PUBCHEM-ZINC05848955

MMsINC code: MMs03415571

• Type: Neutral
• Formula: C₅H₈NO₂-
• SMILES: OC(=O)C1[N-]CCC1
• InChI: InChI=1/C5H8NO2/c7-5(8)4-2-1-3-6-4/h4H,1-3H2,(H,7,8)/q-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=34.6966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.124 g/mol
• logS: 0.06991
• SlogP: 0.6071
• Reactive groups: 0

Topological Properties

• Globularity: 0.158426
• Sterimol/B1: 2.58035
• Sterimol/B2: 2.70072
• Sterimol/B3: 3.20515
• Sterimol/B4: 4.10027
• Sterimol/L: 9.01555

Surface and Volume Properties

• Accessible surface: 278.126
• Positive charged surface: 177.88
• Negative charged surface: 100.246
• Volume: 108.625
• Hydrophobic surface: 164.881
• Hydrophilic surface: 113.245

Pharmacophoric Properties

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