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NCID-ZINC05781631

 MMsINC code: MMs02497423
Type: Neutral
Formula: C13H16F2N2O6
SMILES:   FC1C(O)C(OC1N1C=C(F)C(=O)NC1=O)COC(=O)CCC
InChI:   InChI=1/C13H16F2N2O6/c1-2-3-8(18)22-5-7-10(19)9(15)12(23-7)17-4-6(14)11(20)16-13(17)21/h4,7,9-10,12,19H,2-3,5H2,1H3,(H,16,20,21)/t7-,9-,10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.275 g/mol  logS: -2.12218  SlogP: 0.6451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0708025  Sterimol/B1: 3.36089  Sterimol/B2: 3.44915  Sterimol/B3: 3.9732
  Sterimol/B4: 7.19294  Sterimol/L: 16.6212 
 
 Surface and Volume Properties
  Accessible surface: 545.117  Positive charged surface: 341.975  Negative charged surface: 203.142  Volume: 269.625
  Hydrophobic surface: 303.237  Hydrophilic surface: 241.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.