PUBCHEM-ZINC04556545

MMsINC code: MMs03133537

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

Potential Energy
Epot(MMFF94)=-74.7153 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: 0.22144
• Sterimol/B1: 3.08104
• Sterimol/B2: 3.14555
• Sterimol/B3: 4.78196
• Sterimol/B4: 6.81034
• Sterimol/L: 12.6837

Surface and Volume Properties

• Accessible surface: 477.29
• Positive charged surface: 277.887
• Negative charged surface: 199.404
• Volume: 232.125
• Hydrophobic surface: 57.946
• Hydrophilic surface: 419.344

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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