PUBCHEM-ZINC03869996

MMsINC code: MMs03079132

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-158.035 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: 0.189031
• Sterimol/B1: 3.37903
• Sterimol/B2: 3.66663
• Sterimol/B3: 4.38035
• Sterimol/B4: 6.77332
• Sterimol/L: 12.9857

Surface and Volume Properties

• Accessible surface: 543.893
• Positive charged surface: 291.943
• Negative charged surface: 251.95
• Volume: 272.25
• Hydrophobic surface: 55.2958
• Hydrophilic surface: 488.5972

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