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ENAMINE-ZINC03312427

 MMsINC code: MMs01364798
Type: Neutral
Formula: C22H24FNO3
SMILES:   Fc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H24FNO3/c1-16(17-7-3-2-4-8-17)24-20(25)15-27-21(26)22(13-5-6-14-22)18-9-11-19(23)12-10-18/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.436 g/mol  logS: -5.72268  SlogP: 4.1536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709204  Sterimol/B1: 2.15255  Sterimol/B2: 3.67229  Sterimol/B3: 5.76965
  Sterimol/B4: 7.63518  Sterimol/L: 17.5367 
 
 Surface and Volume Properties
  Accessible surface: 652.362  Positive charged surface: 379.38  Negative charged surface: 272.982  Volume: 360.625
  Hydrophobic surface: 575  Hydrophilic surface: 77.362
 
 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.