SIAL-ZINC04556607

MMsINC code: MMs03922701

• Type: Neutral
• Formula: C₆H₁₄FO₁₄P₃
• SMILES: P(OC1C(O)C(OP(O)(O)=O)C(O)C(F)C1OP(O)(O)=O)(O)(O)=O
• InChI: InChI=1/C6H14FO14P3/c7-1-2(8)5(20-23(13,14)15)3(9)6(21-24(16,17)18)4(1)19-22(10,11)12/h1-6,8-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-162.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.084 g/mol
• logS: 1.58689
• SlogP: -5.2971
• Reactive groups: 0

Topological Properties

• Globularity: 0.157741
• Sterimol/B1: 2.80867
• Sterimol/B2: 4.71868
• Sterimol/B3: 4.73201
• Sterimol/B4: 5.78915
• Sterimol/L: 15.0288

Surface and Volume Properties

• Accessible surface: 539.701
• Positive charged surface: 270.115
• Negative charged surface: 269.586
• Volume: 269.625
• Hydrophobic surface: 46.1521
• Hydrophilic surface: 493.5489

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• 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