PUBCHEM-ZINC02516281

MMsINC code: MMs02891503

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=36.5738 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: 0.195966
• Sterimol/B1: 2.99012
• Sterimol/B2: 3.21112
• Sterimol/B3: 3.24644
• Sterimol/B4: 3.99565
• Sterimol/L: 8.21677

Surface and Volume Properties

• Accessible surface: 262.362
• Positive charged surface: 134.414
• Negative charged surface: 127.948
• Volume: 96.125
• Hydrophobic surface: 74.5008
• Hydrophilic surface: 187.8612

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