PUBCHEM-ZINC05112848

MMsINC code: MMs03201260

• Type: Neutral
• Formula: C₄H₆O₄
• SMILES: OC(CC=O)C(O)=O
• InChI: InChI=1/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=8.40258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.088 g/mol
• logS: 0.70169
• SlogP: -0.9791
• Reactive groups: 1

Topological Properties

• Globularity: 0.167515
• Sterimol/B1: 2.47736
• Sterimol/B2: 2.52504
• Sterimol/B3: 3.44915
• Sterimol/B4: 3.93265
• Sterimol/L: 9.20093

Surface and Volume Properties

• Accessible surface: 271.157
• Positive charged surface: 159.674
• Negative charged surface: 111.483
• Volume: 99.625
• Hydrophobic surface: 73.3239
• Hydrophilic surface: 197.8331

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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