PUBCHEM-ZINC05112747

MMsINC code: MMs03201162

• Type: Neutral
• Formula: C₄H₆O₆
• SMILES: OC(O)(CC(O)=O)C(O)=O
• InChI: InChI=1/C4H6O6/c5-2(6)1-4(9,10)3(7)8/h9-10H,1H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=14.1099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.086 g/mol
• logS: 0.88498
• SlogP: -1.7734
• Reactive groups: 0

Topological Properties

• Globularity: 0.197848
• Sterimol/B1: 2.52043
• Sterimol/B2: 2.55907
• Sterimol/B3: 3.93977
• Sterimol/B4: 4.00321
• Sterimol/L: 9.68142

Surface and Volume Properties

• Accessible surface: 290.991
• Positive charged surface: 162.908
• Negative charged surface: 128.083
• Volume: 111
• Hydrophobic surface: 33.8347
• Hydrophilic surface: 257.1563

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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