PUBCHEM-ZINC03869515

MMsINC code: MMs03078613

• Type: Neutral
• Formula: C₆H₈O₅
• SMILES: OC1C(O)=C(O)C(=O)CC1O
• InChI: InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,7,9-11H,1H2/t2-,4-/m0/s1

Potential Energy
Epot(MMFF94)=33.4679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: 0.59845
• SlogP: -0.9914
• Reactive groups: 1

Topological Properties

• Globularity: 0.23995
• Sterimol/B1: 2.56212
• Sterimol/B2: 3.25573
• Sterimol/B3: 3.84209
• Sterimol/B4: 5.67923
• Sterimol/L: 8.29684

Surface and Volume Properties

• Accessible surface: 308.625
• Positive charged surface: 195.187
• Negative charged surface: 113.438
• Volume: 129.75
• Hydrophobic surface: 99.0804
• Hydrophilic surface: 209.5446

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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