NCID-ZINC01566185

MMsINC code: MMs02227554

• Type: Ionized
• Formula: C₄H₆NO₂-
• SMILES: O=C([O-])C(N)C=C
• InChI: InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=38.2509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.097 g/mol
• logS: -0.03442
• SlogP: -1.7504
• Reactive groups: 0

Topological Properties

• Globularity: 0.202016
• Sterimol/B1: 2.83138
• Sterimol/B2: 3.09618
• Sterimol/B3: 3.33882
• Sterimol/B4: 4.08336
• Sterimol/L: 8.85496

Surface and Volume Properties

• Accessible surface: 262.778
• Positive charged surface: 133.164
• Negative charged surface: 129.613
• Volume: 96
• Hydrophobic surface: 75.8431
• Hydrophilic surface: 186.9349

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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