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ENAMINE-ZINC03343155

 MMsINC code: MMs01384400
Type: Neutral
Formula: C22H22N2O6
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)Cc1ccccc1
InChI:   InChI=1/C22H22N2O6/c1-29-21(27)15-8-9-17(22(28)30-2)18(10-15)23-20(26)16-11-19(25)24(13-16)12-14-6-4-3-5-7-14/h3-10,16H,11-13H2,1-2H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.97215  SlogP: 2.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103231  Sterimol/B1: 2.14496  Sterimol/B2: 4.51213  Sterimol/B3: 4.58337
  Sterimol/B4: 11.5129  Sterimol/L: 16.84 
 
 Surface and Volume Properties
  Accessible surface: 697.346  Positive charged surface: 487.132  Negative charged surface: 210.214  Volume: 380.25
  Hydrophobic surface: 557.009  Hydrophilic surface: 140.337
 
 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.