PUBCHEM-ZINC03870731

MMsINC code: MMs03079829

• Type: Neutral
• Formula: C₆H₁₄O₁₁P₂
• SMILES: P(OCC1OC(COP(O)(O)=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5+,6-

Potential Energy
Epot(MMFF94)=-78.8021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.115 g/mol
• logS: 1.35298
• SlogP: -4.4462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924207
• Sterimol/B1: 3.44583
• Sterimol/B2: 3.4534
• Sterimol/B3: 4.44347
• Sterimol/B4: 5.47756
• Sterimol/L: 14.2305

Surface and Volume Properties

• Accessible surface: 509.278
• Positive charged surface: 305.148
• Negative charged surface: 204.131
• Volume: 227.625
• Hydrophobic surface: 125.076
• Hydrophilic surface: 384.202

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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