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ENAMINE-ZINC03484749

 MMsINC code: MMs01467810
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)CC(=O)NC(=O)NC(C)(C)C
InChI:   InChI=1/C22H22N2O6/c1-22(2,3)24-21(29)23-17(25)13-30-20(28)16-11-9-15(10-12-16)19(27)18(26)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H2,23,24,25,29)

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Potential Energy
Epot(MMFF94)=96.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.5535  SlogP: 2.5333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311037  Sterimol/B1: 2.8163  Sterimol/B2: 4.3421  Sterimol/B3: 5.62331
  Sterimol/B4: 7.16191  Sterimol/L: 20.8608 
 
 Surface and Volume Properties
  Accessible surface: 713.481  Positive charged surface: 411.299  Negative charged surface: 302.182  Volume: 382.875
  Hydrophobic surface: 475.471  Hydrophilic surface: 238.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.