PUBCHEM-ZINC04214896

MMsINC code: MMs03102063

• 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)=-150.684 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: 0.395307
• Sterimol/B1: 3.32776
• Sterimol/B2: 4.28558
• Sterimol/B3: 4.79563
• Sterimol/B4: 8.18486
• Sterimol/L: 12.6831

Surface and Volume Properties

• Accessible surface: 533.554
• Positive charged surface: 291.42
• Negative charged surface: 242.134
• Volume: 273.25
• Hydrophobic surface: 49.0608
• Hydrophilic surface: 484.4932

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