PUBCHEM-ZINC04556577

MMsINC code: MMs03133549

• 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-

Potential Energy
Epot(MMFF94)=-146.732 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: 0.168457
• Sterimol/B1: 3.07012
• Sterimol/B2: 3.24841
• Sterimol/B3: 4.0424
• Sterimol/B4: 8.51864
• Sterimol/L: 13.1137

Surface and Volume Properties

• Accessible surface: 518.701
• Positive charged surface: 270.682
• Negative charged surface: 248.019
• Volume: 271.25
• Hydrophobic surface: 56.1259
• Hydrophilic surface: 462.5751

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