APOLLO-ZINC02556454

MMsINC code: MMs00053409

• Type: Neutral
• Formula: C₅H₈O₅
• SMILES: OC(CC(O)=O)CC(O)=O
• InChI: InChI=1/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-1.41304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.114 g/mol
• logS: 0.85648
• SlogP: -0.7033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0931479
• Sterimol/B1: 2.33122
• Sterimol/B2: 2.66134
• Sterimol/B3: 3.01969
• Sterimol/B4: 3.72898
• Sterimol/L: 11.5187

Surface and Volume Properties

• Accessible surface: 312.897
• Positive charged surface: 193.466
• Negative charged surface: 119.431
• Volume: 123.25
• Hydrophobic surface: 87.0887
• Hydrophilic surface: 225.8083

Pharmacophoric Properties

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