PUBCHEM-ZINC03872196

MMsINC code: MMs03081058

• Type: Neutral
• Formula: C₆H₁₄O₁₂P₂
• SMILES: P(OC1C(OP(O)(O)=O)C(O)C(O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-78.0044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.114 g/mol
• logS: 1.9007
• SlogP: -5.741
• Reactive groups: 0

Topological Properties

• Globularity: 0.269385
• Sterimol/B1: 3.13966
• Sterimol/B2: 3.74137
• Sterimol/B3: 3.84097
• Sterimol/B4: 7.15356
• Sterimol/L: 12.1233

Surface and Volume Properties

• Accessible surface: 467.604
• Positive charged surface: 277.352
• Negative charged surface: 190.252
• Volume: 228.75
• Hydrophobic surface: 67.553
• Hydrophilic surface: 400.051

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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