PUBCHEM-ZINC03869688

MMsINC code: MMs03078801

• 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)=-72.4856 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: 0.174542
• Sterimol/B1: 3.93319
• Sterimol/B2: 4.08101
• Sterimol/B3: 4.15471
• Sterimol/B4: 4.81067
• Sterimol/L: 13.2482

Surface and Volume Properties

• Accessible surface: 491.703
• Positive charged surface: 288.836
• Negative charged surface: 202.866
• Volume: 232.625
• Hydrophobic surface: 90.2331
• Hydrophilic surface: 401.4699

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