NCID-ZINC05551564

MMsINC code: MMs02474345

• Type: Ionized
• Formula: C₅H₇O₃-
• SMILES: O(\C=C/C(=O)[O-])CC
• InChI: InChI=1/C5H8O3/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3,(H,6,7)/p-1/b4-3-

Potential Energy
Epot(MMFF94)=12.5732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.108 g/mol
• logS: -0.46747
• SlogP: -0.7135
• Reactive groups: 0

Topological Properties

• Globularity: 0.0602968
• Sterimol/B1: 2.56261
• Sterimol/B2: 2.87744
• Sterimol/B3: 3.05739
• Sterimol/B4: 3.99519
• Sterimol/L: 10.3483

Surface and Volume Properties

• Accessible surface: 297.665
• Positive charged surface: 165.606
• Negative charged surface: 132.059
• Volume: 110.25
• Hydrophobic surface: 159.552
• Hydrophilic surface: 138.113

Pharmacophoric Properties

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