NCID-ZINC05551564

MMsINC code: MMs02474344

• Type: Neutral
• Formula: C₅H₈O₃
• 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)/b4-3-

Potential Energy
Epot(MMFF94)=13.9231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.20702
• SlogP: 0.6212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0357159
• Sterimol/B1: 2.34523
• Sterimol/B2: 2.3749
• Sterimol/B3: 2.37498
• Sterimol/B4: 4.42873
• Sterimol/L: 10.564

Surface and Volume Properties

• Accessible surface: 300.85
• Positive charged surface: 196.342
• Negative charged surface: 104.509
• Volume: 112.625
• Hydrophobic surface: 182.263
• Hydrophilic surface: 118.587

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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