NCID-ZINC00895501

MMsINC code: MMs02217944

• Type: Neutral
• Formula: C₅H₈O₅
• SMILES: O1C(CO)C(O)C(O)C1=O
• InChI: InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=45.9092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.114 g/mol
• logS: 0.46007
• SlogP: -2.3741
• Reactive groups: 0

Topological Properties

• Globularity: 0.186703
• Sterimol/B1: 2.80374
• Sterimol/B2: 3.36081
• Sterimol/B3: 3.82154
• Sterimol/B4: 4.07071
• Sterimol/L: 9.43044

Surface and Volume Properties

• Accessible surface: 305.723
• Positive charged surface: 200.353
• Negative charged surface: 105.37
• Volume: 121
• Hydrophobic surface: 89.7009
• Hydrophilic surface: 216.0221

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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