NCID-ZINC05352657

MMsINC code: MMs02454421

• Type: Neutral
• Formula: C₂₂H₃₁N₆O₉P
• SMILES: P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3NC(=O)CCC)C2OC(=O)CCC)CO1)(O)=O
• InChI: InChI=1/C22H31N6O9P/c1-4-7-13(29)25-19-16-20(24-11-23-19)28(22(27-16)26-14(30)8-5-2)21-18(36-15(31)9-6-3)17-12(35-21)10-34-38(32,33)37-17/h11-12,17-18,21H,4-10H2,1-3H3,(H,32,33)(H,26,27,30)(H,23,24,25,29)/t12-,17-,18+,21+/m0/s1

Potential Energy
Epot(MMFF94)=52.3336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.497 g/mol
• logS: -5.51562
• SlogP: 1.4539
• Reactive groups: 1

Topological Properties

• Globularity: 0.103517
• Sterimol/B1: 3.38523
• Sterimol/B2: 5.29976
• Sterimol/B3: 6.77607
• Sterimol/B4: 10.7844
• Sterimol/L: 19.4352

Surface and Volume Properties

• Accessible surface: 841.122
• Positive charged surface: 589.414
• Negative charged surface: 251.708
• Volume: 471.625
• Hydrophobic surface: 475.168
• Hydrophilic surface: 365.954

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0