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ENAMINE-ZINC04524811

 MMsINC code: MMs01545986
Type: Neutral
Formula: C22H21NO7
SMILES:   o1c2c(cc(OC)cc2)c(C)c1C(OC(C(=O)NCc1cc2OCOc2cc1)C)=O
InChI:   InChI=1/C22H21NO7/c1-12-16-9-15(26-3)5-7-17(16)30-20(12)22(25)29-13(2)21(24)23-10-14-4-6-18-19(8-14)28-11-27-18/h4-9,13H,10-11H2,1-3H3,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -5.79849  SlogP: 3.60662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300381  Sterimol/B1: 1.969  Sterimol/B2: 3.82898  Sterimol/B3: 4.45878
  Sterimol/B4: 7.15574  Sterimol/L: 24.0132 
 
 Surface and Volume Properties
  Accessible surface: 709.148  Positive charged surface: 469.669  Negative charged surface: 233.551  Volume: 374
  Hydrophobic surface: 538.423  Hydrophilic surface: 170.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.