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ENAMINE-ZINC03324024

 MMsINC code: MMs01371945
Type: Neutral
Formula: C21H23FN2O6
SMILES:   Fc1ccc(cc1)CCNC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)C
InChI:   InChI=1/C21H23FN2O6/c1-13(25)24-17-11-19(29-3)18(28-2)10-16(17)21(27)30-12-20(26)23-9-8-14-4-6-15(22)7-5-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.421 g/mol  logS: -4.37374  SlogP: 2.31697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220834  Sterimol/B1: 1.969  Sterimol/B2: 3.367  Sterimol/B3: 3.87578
  Sterimol/B4: 10.6718  Sterimol/L: 21.6332 
 
 Surface and Volume Properties
  Accessible surface: 732.827  Positive charged surface: 502.436  Negative charged surface: 230.392  Volume: 379
  Hydrophobic surface: 595.909  Hydrophilic surface: 136.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.