PUBCHEM-ZINC03870280

MMsINC code: MMs03079427

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-67.3031 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: 0.0492643
• Sterimol/B1: 3.22903
• Sterimol/B2: 3.24919
• Sterimol/B3: 4.46187
• Sterimol/B4: 4.56262
• Sterimol/L: 18.0395

Surface and Volume Properties

• Accessible surface: 556.379
• Positive charged surface: 298.541
• Negative charged surface: 257.838
• Volume: 261.375
• Hydrophobic surface: 97.1186
• Hydrophilic surface: 459.2604

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