PUBCHEM-ZINC02003689

MMsINC code: MMs02844977

• Type: Ionized
• Formula: C₆H₈O₈P-3
• SMILES: P(=O)([O-])(C(O)(C(=O)[O-])C)C(O)(C(=O)[O-])C
• InChI: InChI=1/C6H11O8P/c1-5(11,3(7)8)15(13,14)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)(H,13,14)/p-3/t5-,6+

Potential Energy
Epot(MMFF94)=106.839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 239.096 g/mol
• logS: 0.043
• SlogP: -5.5286
• Reactive groups: 0

Topological Properties

• Globularity: 0.277638
• Sterimol/B1: 3.35162
• Sterimol/B2: 3.51183
• Sterimol/B3: 4.21417
• Sterimol/B4: 4.56039
• Sterimol/L: 10.3377

Surface and Volume Properties

• Accessible surface: 357.818
• Positive charged surface: 135.666
• Negative charged surface: 222.152
• Volume: 172.875
• Hydrophobic surface: 88.3579
• Hydrophilic surface: 269.4601

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 6
• 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