PUBCHEM-ZINC03995631

MMsINC code: MMs03086441

• Type: Neutral
• Formula: C₄H₆O₃
• SMILES: OC(=O)\C=C\CO
• InChI: InChI=1/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1+

Potential Energy
Epot(MMFF94)=-1.70151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.089 g/mol
• logS: 0.11034
• SlogP: -0.3805
• Reactive groups: 0

Topological Properties

• Globularity: 0.0389398
• Sterimol/B1: 2.50985
• Sterimol/B2: 2.62956
• Sterimol/B3: 2.74267
• Sterimol/B4: 3.35209
• Sterimol/L: 10.135

Surface and Volume Properties

• Accessible surface: 270.382
• Positive charged surface: 167.456
• Negative charged surface: 102.927
• Volume: 92.75
• Hydrophobic surface: 85.578
• Hydrophilic surface: 184.804

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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