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ENAMINE-ZINC03530945

 MMsINC code: MMs01493707
Type: Neutral
Formula: C22H17FN2O5
SMILES:   Fc1ccc(NC(=O)C(OC(=O)c2cc(C)c([N+](=O)[O-])cc2)c2ccccc2)cc1
InChI:   InChI=1/C22H17FN2O5/c1-14-13-16(7-12-19(14)25(28)29)22(27)30-20(15-5-3-2-4-6-15)21(26)24-18-10-8-17(23)9-11-18/h2-13,20H,1H3,(H,24,26)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.385 g/mol  logS: -6.77662  SlogP: 4.67462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075593  Sterimol/B1: 2.24991  Sterimol/B2: 5.59655  Sterimol/B3: 5.63826
  Sterimol/B4: 7.05345  Sterimol/L: 18.2826 
 
 Surface and Volume Properties
  Accessible surface: 667.13  Positive charged surface: 314.055  Negative charged surface: 353.075  Volume: 363.5
  Hydrophobic surface: 536.79  Hydrophilic surface: 130.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.