PUBCHEM-ZINC03870006

MMsINC code: MMs03079152

• 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)=12.0103 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: 0.0397246
• Sterimol/B1: 2.53231
• Sterimol/B2: 3.39689
• Sterimol/B3: 3.65586
• Sterimol/B4: 3.73449
• Sterimol/L: 18.0306

Surface and Volume Properties

• Accessible surface: 505.099
• Positive charged surface: 290.3
• Negative charged surface: 214.8
• Volume: 238
• Hydrophobic surface: 94.9328
• Hydrophilic surface: 410.1662

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