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APOLLO-ZINC03884350

 MMsINC code: MMs00056521
Type: Neutral
Formula: C12H13F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCCCC(OC)=O)cc1
InChI:   InChI=1/C12H13F3N2O4/c1-21-11(18)3-2-6-16-9-5-4-8(12(13,14)15)7-10(9)17(19)20/h4-5,7,16H,2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=75.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.24 g/mol  logS: -3.51998  SlogP: 3.2902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0166692  Sterimol/B1: 2.57833  Sterimol/B2: 2.69697  Sterimol/B3: 3.85506
  Sterimol/B4: 5.41677  Sterimol/L: 17.1662 
 
 Surface and Volume Properties
  Accessible surface: 511.486  Positive charged surface: 257.586  Negative charged surface: 253.9  Volume: 245.75
  Hydrophobic surface: 281.764  Hydrophilic surface: 229.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.