PUBCHEM-ZINC03869681

MMsINC code: MMs03078790

• Type: Neutral
• Formula: C₆H₁₆O₁₈P₄
• SMILES: P(OC1C(OP(O)(O)=O)C(O)C(OP(O)(O)=O)C(O)C1OP(O)(O)=O)(O)(O)=O
• InChI: InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-240.449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.072 g/mol
• logS: 2.32554
• SlogP: -7.6474
• Reactive groups: 0

Topological Properties

• Globularity: 0.113991
• Sterimol/B1: 3.20336
• Sterimol/B2: 4.0808
• Sterimol/B3: 5.21157
• Sterimol/B4: 8.03534
• Sterimol/L: 15.0787

Surface and Volume Properties

• Accessible surface: 599.48
• Positive charged surface: 299.502
• Negative charged surface: 299.978
• Volume: 314.125
• Hydrophobic surface: 42.5586
• Hydrophilic surface: 556.9214

Pharmacophoric Properties

• Hydrogen bond donors: 14
• Hydrogen bond acceptors: 18
• 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: 3
• Oprea's lead like rule: 0