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COMGENEX-ZINC06801109

 MMsINC code: MMs01210435
Type: Neutral
Formula: C22H30ClNO5
SMILES:   Clc1cc(ccc1)COC1(CC(OCC=C)C2OC(OC2C1)(C)C)C(=O)NCC
InChI:   InChI=1/C22H30ClNO5/c1-5-10-26-17-12-22(20(25)24-6-2,13-18-19(17)29-21(3,4)28-18)27-14-15-8-7-9-16(23)11-15/h5,7-9,11,17-19H,1,6,10,12-14H2,2-4H3,(H,24,25)/t17-,18+,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.937 g/mol  logS: -5.0709  SlogP: 3.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383616  Sterimol/B1: 2.25049  Sterimol/B2: 2.79931  Sterimol/B3: 8.38908
  Sterimol/B4: 10.8757  Sterimol/L: 15.2348 
 
 Surface and Volume Properties
  Accessible surface: 720.11  Positive charged surface: 433.913  Negative charged surface: 286.198  Volume: 404.75
  Hydrophobic surface: 548.081  Hydrophilic surface: 172.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.