NCID-ZINC05809272

MMsINC code: MMs02499133

• Type: Neutral
• Formula: C₁₅H₂₇O₁₀P₃
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(P(O)(O)=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
• InChI: InChI=1/C15H27O10P3/c1-13(2,3)10-7-9(8-11(12(10)16)14(4,5)6)15(26(17,18)19,27(20,21)22)28(23,24)25/h7-8,16H,1-6H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)

Potential Energy
Epot(MMFF94)=-30.4724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.293 g/mol
• logS: -2.51211
• SlogP: -0.2685
• Reactive groups: 0

Topological Properties

• Globularity: 0.297438
• Sterimol/B1: 2.2872
• Sterimol/B2: 4.54558
• Sterimol/B3: 4.61079
• Sterimol/B4: 9.68268
• Sterimol/L: 11.9485

Surface and Volume Properties

• Accessible surface: 577.447
• Positive charged surface: 331.57
• Negative charged surface: 245.877
• Volume: 370.75
• Hydrophobic surface: 200.316
• Hydrophilic surface: 377.131

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0