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PUBCHEM-ZINC05701031

 MMsINC code: MMs03353264
Type: Neutral
Formula: C22H28N2O6
SMILES:   O(CC(=O)NC(C)C)c1ccc(cc1)\C=C/1\C(C(OC)=O)=C(N(CCOC)C\1=O)C
InChI:   InChI=1/C22H28N2O6/c1-14(2)23-19(25)13-30-17-8-6-16(7-9-17)12-18-20(22(27)29-5)15(3)24(21(18)26)10-11-28-4/h6-9,12,14H,10-11,13H2,1-5H3,(H,23,25)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -4.10577  SlogP: 1.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733874  Sterimol/B1: 2.48737  Sterimol/B2: 2.54302  Sterimol/B3: 6.98773
  Sterimol/B4: 7.5146  Sterimol/L: 20.0036 
 
 Surface and Volume Properties
  Accessible surface: 713.448  Positive charged surface: 520.539  Negative charged surface: 192.909  Volume: 403.875
  Hydrophobic surface: 565.26  Hydrophilic surface: 148.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.