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NCID-ZINC05833240

 MMsINC code: MMs02504076
Type: Neutral
Formula: C21H35FN3O10P
SMILES:   P(OCC1OC(N2C=CC(NC2=O)N)CC1F)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)
(C)C)=O
InChI:   InChI=1/C21H35FN3O10P/c1-20(2,3)17(26)30-11-33-36(29,34-12-31-18(27)21(4,5)6)32-10-14-13(22)9-16(35-14)25-8-7-15(23)24-19(25)28/h7-8,13-16H,9-12,23H2,1-6H3,(H,24,28)/t13-,14-,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.494 g/mol  logS: -1.91759  SlogP: 1.8644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656912  Sterimol/B1: 3.51764  Sterimol/B2: 4.01335  Sterimol/B3: 4.70804
  Sterimol/B4: 10.7759  Sterimol/L: 20.3987 
 
 Surface and Volume Properties
  Accessible surface: 865.501  Positive charged surface: 589.574  Negative charged surface: 275.928  Volume: 476.75
  Hydrophobic surface: 487.861  Hydrophilic surface: 377.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.