PUBCHEM-ZINC03870008

MMsINC code: MMs03079156

• Type: Neutral
• Formula: C₈H₁₅O₁₁P
• SMILES: P(OCC(O)C(O)C(O)C(O)CC(=O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5+,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=10.2409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.171 g/mol
• logS: 1.42547
• SlogP: -4.4871
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466713
• Sterimol/B1: 3.02824
• Sterimol/B2: 3.39788
• Sterimol/B3: 3.60396
• Sterimol/B4: 3.65515
• Sterimol/L: 18.0191

Surface and Volume Properties

• Accessible surface: 504.524
• Positive charged surface: 286.294
• Negative charged surface: 218.231
• Volume: 237.25
• Hydrophobic surface: 97.3095
• Hydrophilic surface: 407.2145

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0