PUBCHEM-ZINC02003689

MMsINC code: MMs02844976

• Type: Neutral
• Formula: C₆H₁₁O₈P
• 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)/t5-,6+

Potential Energy
Epot(MMFF94)=49.5104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.12 g/mol
• logS: 0.63542
• SlogP: -2.2272
• Reactive groups: 0

Topological Properties

• Globularity: 0.320119
• Sterimol/B1: 2.79551
• Sterimol/B2: 3.30421
• Sterimol/B3: 4.23209
• Sterimol/B4: 5.14471
• Sterimol/L: 10.3617

Surface and Volume Properties

• Accessible surface: 371.733
• Positive charged surface: 193.044
• Negative charged surface: 178.689
• Volume: 181.625
• Hydrophobic surface: 81.1508
• Hydrophilic surface: 290.5822

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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