PUBCHEM-ZINC05823249

MMsINC code: MMs03401500

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: O(\C(=C/C(O)=O)\C)C
• InChI: InChI=1/C5H8O3/c1-4(8-2)3-5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

Potential Energy
Epot(MMFF94)=24.2135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.18597
• SlogP: 0.6212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0580458
• Sterimol/B1: 2.29996
• Sterimol/B2: 2.32075
• Sterimol/B3: 2.49682
• Sterimol/B4: 5.55602
• Sterimol/L: 9.49585

Surface and Volume Properties

• Accessible surface: 283.832
• Positive charged surface: 191.373
• Negative charged surface: 92.4593
• Volume: 111
• Hydrophobic surface: 183.933
• Hydrophilic surface: 99.899

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