PUBCHEM-ZINC03872197

MMsINC code: MMs03081060

• 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-

Potential Energy
Epot(MMFF94)=-78.4483 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: 0.275485
• Sterimol/B1: 3.08004
• Sterimol/B2: 3.61727
• Sterimol/B3: 4.14418
• Sterimol/B4: 7.35874
• Sterimol/L: 12.1581

Surface and Volume Properties

• Accessible surface: 468.927
• Positive charged surface: 283.134
• Negative charged surface: 185.793
• Volume: 230
• Hydrophobic surface: 64.2423
• Hydrophilic surface: 404.6847

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