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ENAMINE-ZINC06047835

 MMsINC code: MMs01650638
Type: Neutral
Formula: C22H22N2O6
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccc(cc1)C(OC)=O)=O)Cc1ccccc1
InChI:   InChI=1/C22H22N2O6/c1-29-21(27)16-7-9-18(10-8-16)23-19(25)14-30-22(28)17-11-20(26)24(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.99859  SlogP: 2.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361392  Sterimol/B1: 3.33983  Sterimol/B2: 3.93752  Sterimol/B3: 4.47679
  Sterimol/B4: 4.82507  Sterimol/L: 22.9862 
 
 Surface and Volume Properties
  Accessible surface: 723.959  Positive charged surface: 472.501  Negative charged surface: 251.458  Volume: 382.875
  Hydrophobic surface: 556.63  Hydrophilic surface: 167.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.