PUBCHEM-ZINC01529656

MMsINC code: MMs02812977

• Type: Neutral
• Formula: C₄H₄O₆
• SMILES: OC(C(=O)C(O)=O)C(O)=O
• InChI: InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1

Potential Energy
Epot(MMFF94)=21.7043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.07 g/mol
• logS: 0.28897
• SlogP: -1.9144
• Reactive groups: 0

Topological Properties

• Globularity: 0.13006
• Sterimol/B1: 2.53625
• Sterimol/B2: 3.03075
• Sterimol/B3: 3.15698
• Sterimol/B4: 4.43667
• Sterimol/L: 9.1482

Surface and Volume Properties

• Accessible surface: 285.158
• Positive charged surface: 147.988
• Negative charged surface: 137.17
• Volume: 106.375
• Hydrophobic surface: 15.8963
• Hydrophilic surface: 269.2617

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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