PUBCHEM-ZINC03869992

MMsINC code: MMs03079124

• Type: Neutral
• Formula: C₆H₁₄O₁₂P₂
• SMILES: P(OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-74.0042 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: 0.0766416
• Sterimol/B1: 2.71952
• Sterimol/B2: 3.29613
• Sterimol/B3: 3.75273
• Sterimol/B4: 5.79812
• Sterimol/L: 15.0385

Surface and Volume Properties

• Accessible surface: 481.998
• Positive charged surface: 279.078
• Negative charged surface: 202.92
• Volume: 228.125
• Hydrophobic surface: 61.4596
• Hydrophilic surface: 420.5384

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