PUBCHEM-ZINC04517331

MMsINC code: MMs03127382

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₉P
• SMILES: P(OC1CC(OC1CO)n1c2ncnc(N)c2nc1)(OCC1OC(N2C=CC(=NC2=O)N)CC1O)(O)=O
• InChI: InChI=1/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)14-3-9(29)12(35-14)6-33-37(31,32)36-10-4-15(34-11(10)5-28)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11-,12+,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=36.4455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.43 g/mol
• logS: -2.58847
• SlogP: -2.0018
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645161
• Sterimol/B1: 3.66702
• Sterimol/B2: 3.79085
• Sterimol/B3: 4.43043
• Sterimol/B4: 9.84864
• Sterimol/L: 17.6305

Surface and Volume Properties

• Accessible surface: 807.201
• Positive charged surface: 565.705
• Negative charged surface: 241.496
• Volume: 435.125
• Hydrophobic surface: 329.996
• Hydrophilic surface: 477.205

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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