PUBCHEM-ZINC05112421

MMsINC code: MMs03200872

• Type: Ionized
• Formula: C₄H₄NO₂-
• SMILES: O=C([O-])C(N)C#C
• InChI: InChI=1/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=35.2067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.081 g/mol
• logS: -0.45684
• SlogP: -2.30319
• Reactive groups: 0

Topological Properties

• Globularity: 0.146785
• Sterimol/B1: 2.41889
• Sterimol/B2: 3.21233
• Sterimol/B3: 3.36083
• Sterimol/B4: 4.07387
• Sterimol/L: 8.83702

Surface and Volume Properties

• Accessible surface: 257.284
• Positive charged surface: 103.195
• Negative charged surface: 154.088
• Volume: 91.625
• Hydrophobic surface: 100.362
• Hydrophilic surface: 156.922

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