PUBCHEM-ZINC03869690

MMsINC code: MMs03078805

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-78.4686 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: 0.185978
• Sterimol/B1: 3.70265
• Sterimol/B2: 3.96038
• Sterimol/B3: 4.73953
• Sterimol/B4: 4.85012
• Sterimol/L: 13.2408

Surface and Volume Properties

• Accessible surface: 498.131
• Positive charged surface: 288.889
• Negative charged surface: 209.242
• Volume: 233.125
• Hydrophobic surface: 83.6048
• Hydrophilic surface: 414.5262

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