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ENAMINE-ZINC03451068

 MMsINC code: MMs01450641
Type: Neutral
Formula: C17H15F3N2O5
SMILES:   FC(F)(F)Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H15F3N2O5/c1-10-7-13(11(2)21(10)9-17(18,19)20)15(23)8-27-16(24)12-5-3-4-6-14(12)22(25)26/h3-7H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.31 g/mol  logS: -4.70309  SlogP: 4.30144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460446  Sterimol/B1: 2.18631  Sterimol/B2: 2.31882  Sterimol/B3: 4.71564
  Sterimol/B4: 6.69049  Sterimol/L: 18.1222 
 
 Surface and Volume Properties
  Accessible surface: 593.205  Positive charged surface: 270.236  Negative charged surface: 322.969  Volume: 314.75
  Hydrophobic surface: 371.793  Hydrophilic surface: 221.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.