SIAL-ZINC04513885

MMsINC code: MMs03916252

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₁₁P
• SMILES: P(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO)(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)=O
• InChI: InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-28)36-18(14)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/t7-,8-,11+,12+,13-,14+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=84.9648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.428 g/mol
• logS: -1.77985
• SlogP: -4.0602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811092
• Sterimol/B1: 4.27019
• Sterimol/B2: 4.34172
• Sterimol/B3: 4.58753
• Sterimol/B4: 9.29214
• Sterimol/L: 17.4031

Surface and Volume Properties

• Accessible surface: 797.416
• Positive charged surface: 564.442
• Negative charged surface: 232.974
• Volume: 450.75
• Hydrophobic surface: 300.903
• Hydrophilic surface: 496.513

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0