PUBCHEM-ZINC03870009

MMsINC code: MMs03079158

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=3.22464 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: 0.0510874
• Sterimol/B1: 2.92668
• Sterimol/B2: 3.45962
• Sterimol/B3: 3.65329
• Sterimol/B4: 3.77125
• Sterimol/L: 18.0013

Surface and Volume Properties

• Accessible surface: 508.023
• Positive charged surface: 284.529
• Negative charged surface: 223.494
• Volume: 236.75
• Hydrophobic surface: 86.4168
• Hydrophilic surface: 421.6062

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