PUBCHEM-ZINC03869995

MMsINC code: MMs03079130

• Type: Neutral
• Formula: C₆H₁₅O₁₅P₃
• SMILES: P(OC1C(OP(O)(O)=O)C(O)C(O)C(OP(O)(O)=O)C1O)(O)(O)=O
• InChI: InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=-146.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.093 g/mol
• logS: 2.11312
• SlogP: -6.6942
• Reactive groups: 0

Topological Properties

• Globularity: 0.189438
• Sterimol/B1: 3.32788
• Sterimol/B2: 3.54628
• Sterimol/B3: 4.32934
• Sterimol/B4: 6.87324
• Sterimol/L: 13.0675

Surface and Volume Properties

• Accessible surface: 537.507
• Positive charged surface: 290.645
• Negative charged surface: 246.862
• Volume: 270.75
• Hydrophobic surface: 55.3194
• Hydrophilic surface: 482.1876

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 15
• 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