PUBCHEM-ZINC03870279

MMsINC code: MMs03079425

• Type: Neutral
• Formula: C₇H₁₆O₁₃P₂
• SMILES: P(OCC(O)C(O)C(O)C(O)C(=O)COP(O)(O)=O)(O)(O)=O
• InChI: InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5+,6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=-70.2323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.14 g/mol
• logS: 1.71819
• SlogP: -5.9227
• Reactive groups: 1

Topological Properties

• Globularity: 0.050862
• Sterimol/B1: 2.96157
• Sterimol/B2: 3.69505
• Sterimol/B3: 4.38504
• Sterimol/B4: 4.3925
• Sterimol/L: 18.0752

Surface and Volume Properties

• Accessible surface: 558.623
• Positive charged surface: 298.675
• Negative charged surface: 259.948
• Volume: 260.625
• Hydrophobic surface: 92.0358
• Hydrophilic surface: 466.5872

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• 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