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ENAMINE-ZINC04549610

 MMsINC code: MMs01547001
Type: Neutral
Formula: C22H24ClNO5
SMILES:   Clc1ccccc1COc1ccc(cc1OC)C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C22H24ClNO5/c1-27-20-12-15(22(26)29-14-21(25)24-17-7-3-4-8-17)10-11-19(20)28-13-16-6-2-5-9-18(16)23/h2,5-6,9-12,17H,3-4,7-8,13-14H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.889 g/mol  logS: -5.49805  SlogP: 4.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147984  Sterimol/B1: 2.14022  Sterimol/B2: 3.31819  Sterimol/B3: 3.69941
  Sterimol/B4: 10.315  Sterimol/L: 22.6463 
 
 Surface and Volume Properties
  Accessible surface: 736.765  Positive charged surface: 467.554  Negative charged surface: 269.211  Volume: 390.375
  Hydrophobic surface: 645.303  Hydrophilic surface: 91.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.