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ENAMINE-ZINC03291134

 MMsINC code: MMs01353374
Type: Neutral
Formula: C22H24FNO3
SMILES:   Fc1ccccc1C1(CCCC1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H24FNO3/c1-16(17-9-3-2-4-10-17)24-20(25)15-27-21(26)22(13-7-8-14-22)18-11-5-6-12-19(18)23/h2-6,9-12,16H,7-8,13-15H2,1H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2683 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: 0.069213  Sterimol/B1: 2.1511  Sterimol/B2: 3.65699  Sterimol/B3: 5.77349
  Sterimol/B4: 7.3707  Sterimol/L: 17.538 
 
 Surface and Volume Properties
  Accessible surface: 648.326  Positive charged surface: 383.872  Negative charged surface: 264.455  Volume: 361.625
  Hydrophobic surface: 571.587  Hydrophilic surface: 76.739
 
 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.