PUBCHEM-ZINC03870284

MMsINC code: MMs03079436

• Type: Ionized
• Formula: C₅H₆NO₂-
• SMILES: O=C([O-])C1N=CCC1
• InChI: InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=36.863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.108 g/mol
• logS: -0.20668
• SlogP: -1.0305
• Reactive groups: 0

Topological Properties

• Globularity: 0.207985
• Sterimol/B1: 2.87109
• Sterimol/B2: 2.9504
• Sterimol/B3: 3.19797
• Sterimol/B4: 3.64395
• Sterimol/L: 8.61482

Surface and Volume Properties

• Accessible surface: 267.56
• Positive charged surface: 161.371
• Negative charged surface: 106.188
• Volume: 102.125
• Hydrophobic surface: 135.674
• Hydrophilic surface: 131.886

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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