NCID-ZINC03869914

MMsINC code: MMs02381254

• 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)=-77.3823 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: 0.119262
• Sterimol/B1: 3.39868
• Sterimol/B2: 4.06533
• Sterimol/B3: 4.42329
• Sterimol/B4: 5.47622
• Sterimol/L: 14.1753

Surface and Volume Properties

• Accessible surface: 517.585
• Positive charged surface: 302.655
• Negative charged surface: 214.93
• Volume: 232.875
• Hydrophobic surface: 102.791
• Hydrophilic surface: 414.794

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