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ENAMINE-ZINC05391184

 MMsINC code: MMs01608678
Type: Neutral
Formula: C19H17FN2O7
SMILES:   Fc1ccc(cc1)C(NC(=O)COC(=O)c1cc2OCCOc2cc1[N+](=O)[O-])C
InChI:   InChI=1/C19H17FN2O7/c1-11(12-2-4-13(20)5-3-12)21-18(23)10-29-19(24)14-8-16-17(28-7-6-27-16)9-15(14)22(25)26/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.35 g/mol  logS: -5.3691  SlogP: 2.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347344  Sterimol/B1: 2.27238  Sterimol/B2: 2.61056  Sterimol/B3: 4.54421
  Sterimol/B4: 8.24806  Sterimol/L: 20.4873 
 
 Surface and Volume Properties
  Accessible surface: 656.079  Positive charged surface: 374.667  Negative charged surface: 281.413  Volume: 340.5
  Hydrophobic surface: 478.249  Hydrophilic surface: 177.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.