PUBCHEM-ZINC03872195

MMsINC code: MMs03081056

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-75.7266 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: 0.246906
• Sterimol/B1: 3.70545
• Sterimol/B2: 4.09483
• Sterimol/B3: 4.49355
• Sterimol/B4: 6.06097
• Sterimol/L: 12.1834

Surface and Volume Properties

• Accessible surface: 469.031
• Positive charged surface: 274.525
• Negative charged surface: 194.506
• Volume: 230.25
• Hydrophobic surface: 66.1567
• Hydrophilic surface: 402.8743

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