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NCID-ZINC01729611

 MMsINC code: MMs02352737
Type: Neutral
Formula: C23H25NO6
SMILES:   O(C(=O)C)c1ccc(cc1OC)\C=C(\NC(=O)c1ccccc1)/C(OCCCC)=O
InChI:   InChI=1/C23H25NO6/c1-4-5-13-29-23(27)19(24-22(26)18-9-7-6-8-10-18)14-17-11-12-20(30-16(2)25)21(15-17)28-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,24,26)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -5.72655  SlogP: 3.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358545  Sterimol/B1: 3.64924  Sterimol/B2: 3.70495  Sterimol/B3: 4.94219
  Sterimol/B4: 8.26435  Sterimol/L: 20.269 
 
 Surface and Volume Properties
  Accessible surface: 726.873  Positive charged surface: 471.207  Negative charged surface: 255.666  Volume: 394.125
  Hydrophobic surface: 597.853  Hydrophilic surface: 129.02
 
 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.