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COMGENEX-ZINC06776446

 MMsINC code: MMs01208681
Type: Neutral
Formula: C21H23ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NCc1occc1
InChI:   InChI=1/C21H23ClN2O4/c22-16-8-6-15(7-9-16)20(26)24-18(14-28-21(24)10-2-1-3-11-21)19(25)23-13-17-5-4-12-27-17/h4-9,12,18H,1-3,10-11,13-14H2,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.878 g/mol  logS: -5.66993  SlogP: 4.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943074  Sterimol/B1: 3.33532  Sterimol/B2: 3.93075  Sterimol/B3: 4.24865
  Sterimol/B4: 7.42741  Sterimol/L: 15.9781 
 
 Surface and Volume Properties
  Accessible surface: 596.824  Positive charged surface: 337.802  Negative charged surface: 259.023  Volume: 362.5
  Hydrophobic surface: 540.93  Hydrophilic surface: 55.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.