PUBCHEM-ZINC03869691

MMsINC code: MMs03078807

• Type: Neutral
• Formula: C₆H₁₄O₁₂P₂
• SMILES: P(OC1(OC(COP(O)(O)=O)C(O)C1O)CO)(O)(O)=O
• InChI: InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-63.4305 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.114 g/mol
• logS: 1.49956
• SlogP: -5.1262
• Reactive groups: 0

Topological Properties

• Globularity: 0.287312
• Sterimol/B1: 3.10018
• Sterimol/B2: 4.00342
• Sterimol/B3: 5.38763
• Sterimol/B4: 5.43663
• Sterimol/L: 12.1541

Surface and Volume Properties

• Accessible surface: 487.166
• Positive charged surface: 294.211
• Negative charged surface: 192.955
• Volume: 232.25
• Hydrophobic surface: 85.4197
• Hydrophilic surface: 401.7463

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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