PUBCHEM-ZINC04096694

MMsINC code: MMs03090033

• Type: Neutral
• Formula: C₆H₁₄O₁₂P₂
• SMILES: P(OCC1(OC(COP(O)(O)=O)C(O)C1O)O)(O)(O)=O
• InChI: InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=-78.3408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.114 g/mol
• logS: 1.49956
• SlogP: -5.1262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901913
• Sterimol/B1: 3.37194
• Sterimol/B2: 3.93203
• Sterimol/B3: 5.15951
• Sterimol/B4: 5.56274
• Sterimol/L: 14.1374

Surface and Volume Properties

• Accessible surface: 522.731
• Positive charged surface: 298.168
• Negative charged surface: 224.563
• Volume: 234.5
• Hydrophobic surface: 93.1725
• Hydrophilic surface: 429.5585

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• 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