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ENAMINE-ZINC04580389

 MMsINC code: MMs01548816
Type: Neutral
Formula: C21H25F2NO4
SMILES:   FC(F)Oc1ccc(cc1)C(OCC(=O)NCC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C21H25F2NO4/c22-20(23)28-17-3-1-16(2-4-17)19(26)27-11-18(25)24-12-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15,20H,5-12H2,(H,24,25)/t13-,14+,15-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.43 g/mol  logS: -5.79115  SlogP: 4.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329375  Sterimol/B1: 2.53681  Sterimol/B2: 3.62326  Sterimol/B3: 3.62598
  Sterimol/B4: 5.80794  Sterimol/L: 20.3317 
 
 Surface and Volume Properties
  Accessible surface: 641.449  Positive charged surface: 417.865  Negative charged surface: 223.584  Volume: 356.25
  Hydrophobic surface: 478.854  Hydrophilic surface: 162.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.