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NCID-ZINC05833136

 MMsINC code: MMs02504050
Type: Neutral
Formula: C21H32FN2O12P
SMILES:   P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(OCOC(=O)C(C)(C)C)(OCOC(=O)
C(C)(C)C)=O
InChI:   InChI=1/C21H32FN2O12P/c1-20(2,3)17(27)31-10-34-37(30,35-11-32-18(28)21(4,5)6)33-9-14-13(25)7-15(36-14)24-8-12(22)16(26)23-19(24)29/h8,13-15,25H,7,9-11H2,1-6H3,(H,23,26,29)/t13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.461 g/mol  logS: -2.59582  SlogP: 1.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162909  Sterimol/B1: 4.87035  Sterimol/B2: 5.41494  Sterimol/B3: 5.82764
  Sterimol/B4: 9.89847  Sterimol/L: 17.8377 
 
 Surface and Volume Properties
  Accessible surface: 856.212  Positive charged surface: 547.78  Negative charged surface: 308.432  Volume: 472.5
  Hydrophobic surface: 490.044  Hydrophilic surface: 366.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.