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COMGENEX-ZINC06773994

 MMsINC code: MMs01205980
Type: Neutral
Formula: C22H30FNO6
SMILES:   Fc1ccc(cc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NCC1OCCC1
InChI:   InChI=1/C22H30FNO6/c1-2-9-29-19-12-22(11-18(25)20(19)26,21(27)24-13-17-4-3-10-28-17)30-14-15-5-7-16(23)8-6-15/h2,5-8,17-20,25-26H,1,3-4,9-14H2,(H,24,27)/t17-,18+,19-,20+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.481 g/mol  logS: -3.44982  SlogP: 1.7295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159441  Sterimol/B1: 2.28333  Sterimol/B2: 4.87936  Sterimol/B3: 7.01219
  Sterimol/B4: 9.05246  Sterimol/L: 15.9616 
 
 Surface and Volume Properties
  Accessible surface: 703.908  Positive charged surface: 468.992  Negative charged surface: 234.916  Volume: 400.75
  Hydrophobic surface: 533.074  Hydrophilic surface: 170.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.