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ENAMINE-ZINC03385209

 MMsINC code: MMs01409979
Type: Neutral
Formula: C20H18F3NO3
SMILES:   FC(F)(F)c1ccccc1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H18F3NO3/c21-20(22,23)16-10-4-3-9-15(16)19(26)27-12-18(25)24-17-11-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-10,17H,5,7,11-12H2,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.362 g/mol  logS: -5.66449  SlogP: 4.46297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621657  Sterimol/B1: 2.40284  Sterimol/B2: 2.88823  Sterimol/B3: 5.14078
  Sterimol/B4: 7.05076  Sterimol/L: 17.3191 
 
 Surface and Volume Properties
  Accessible surface: 609.663  Positive charged surface: 325.265  Negative charged surface: 284.399  Volume: 328.375
  Hydrophobic surface: 462.421  Hydrophilic surface: 147.242
 
 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.