PUBCHEM-ZINC03869941

MMsINC code: MMs03079085

• Type: Neutral
• Formula: C₆H₁₄O₁₂P₂
• SMILES: P(OC1OC(COP(O)(O)=O)C(O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4-,5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-82.409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.114 g/mol
• logS: 1.67479
• SlogP: -5.1278
• Reactive groups: 0

Topological Properties

• Globularity: 0.157219
• Sterimol/B1: 3.49132
• Sterimol/B2: 3.49263
• Sterimol/B3: 4.09093
• Sterimol/B4: 6.25163
• Sterimol/L: 12.1902

Surface and Volume Properties

• Accessible surface: 497.28
• Positive charged surface: 296.727
• Negative charged surface: 200.553
• Volume: 231.5
• Hydrophobic surface: 94.7253
• Hydrophilic surface: 402.5547

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0