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CHEMBLOCK-ZINC01430221

 MMsINC code: MMs00523340
Type: Neutral
Formula: C22H27NO5
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(OC)=O
InChI:   InChI=1/C22H27NO5/c1-15(2)12-13-28-19-10-6-17(7-11-19)21(25)23-20(22(26)27-3)14-16-4-8-18(24)9-5-16/h4-11,15,20,24H,12-14H2,1-3H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -5.0164  SlogP: 3.33117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731069  Sterimol/B1: 3.82618  Sterimol/B2: 5.24572  Sterimol/B3: 6.72956
  Sterimol/B4: 6.80416  Sterimol/L: 18.5523 
 
 Surface and Volume Properties
  Accessible surface: 708.198  Positive charged surface: 468.468  Negative charged surface: 239.73  Volume: 383.25
  Hydrophobic surface: 550.457  Hydrophilic surface: 157.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.