PUBCHEM-ZINC04556578

MMsINC code: MMs03133551

• Type: Neutral
• Formula: C₆H₁₅O₁₅P₃
• SMILES: P(OC1C(OP(O)(O)=O)C(O)C(O)C(O)C1OP(O)(O)=O)(O)(O)=O
• InChI: InChI=1/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/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)=-146.573 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: 0.165057
• Sterimol/B1: 2.64062
• Sterimol/B2: 3.43119
• Sterimol/B3: 3.69597
• Sterimol/B4: 8.87174
• Sterimol/L: 13.1316

Surface and Volume Properties

• Accessible surface: 520.922
• Positive charged surface: 276.809
• Negative charged surface: 244.113
• Volume: 272.75
• Hydrophobic surface: 51.4482
• Hydrophilic surface: 469.4738

Pharmacophoric Properties

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