PUBCHEM-ZINC02037375

MMsINC code: MMs02861900

• Type: Ionized
• Formula: C₅H₇O₂-
• SMILES: O=C([O-])C\C=C\C
• InChI: InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=14.6782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.109 g/mol
• logS: -0.86883
• SlogP: -0.2975
• Reactive groups: 0

Topological Properties

• Globularity: 0.116494
• Sterimol/B1: 3.09906
• Sterimol/B2: 3.09995
• Sterimol/B3: 3.14
• Sterimol/B4: 3.18058
• Sterimol/L: 9.20242

Surface and Volume Properties

• Accessible surface: 281.655
• Positive charged surface: 148.43
• Negative charged surface: 133.225
• Volume: 101.625
• Hydrophobic surface: 161.508
• Hydrophilic surface: 120.147

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1