PUBCHEM-ZINC03650398

MMsINC code: MMs03033829

• Type: Neutral
• Formula: C₅H₈O₅
• SMILES: OC(C(O)C(O)=O)C(=O)C
• InChI: InChI=1/C5H8O5/c1-2(6)3(7)4(8)5(9)10/h3-4,7-8H,1H3,(H,9,10)/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=30.2033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.114 g/mol
• logS: 0.47999
• SlogP: -1.6182
• Reactive groups: 0

Topological Properties

• Globularity: 0.11001
• Sterimol/B1: 2.81496
• Sterimol/B2: 3.10522
• Sterimol/B3: 3.11127
• Sterimol/B4: 3.91928
• Sterimol/L: 9.85807

Surface and Volume Properties

• Accessible surface: 300.334
• Positive charged surface: 171.624
• Negative charged surface: 128.71
• Volume: 123.625
• Hydrophobic surface: 100.429
• Hydrophilic surface: 199.905

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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