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COMGENEX-ZINC06727859

 MMsINC code: MMs01196095
Type: Neutral
Formula: C21H23NO4
SMILES:   O1CCCC1C(=O)N(C(C)c1ccccc1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C21H23NO4/c1-15(17-6-3-2-4-7-17)22(21(23)19-8-5-11-24-19)13-16-9-10-18-20(12-16)26-14-25-18/h2-4,6-7,9-10,12,15,19H,5,8,11,13-14H2,1H3/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.17025  SlogP: 4.046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14605  Sterimol/B1: 2.44687  Sterimol/B2: 4.85645  Sterimol/B3: 5.69994
  Sterimol/B4: 7.62143  Sterimol/L: 14.895 
 
 Surface and Volume Properties
  Accessible surface: 592.95  Positive charged surface: 396.643  Negative charged surface: 196.307  Volume: 341.125
  Hydrophobic surface: 485.933  Hydrophilic surface: 107.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.