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PUBCHEM-ZINC06443229

 MMsINC code: MMs03733516
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C)c1ccc(cc1)C(N1C(C(O)C)C(NC(=O)c2ccccc2)C1=O)C(OC)=O
InChI:   InChI=1/C22H24N2O6/c1-13(25)18-17(23-20(26)15-7-5-4-6-8-15)21(27)24(18)19(22(28)30-3)14-9-11-16(29-2)12-10-14/h4-13,17-19,25H,1-3H3,(H,23,26)/t13-,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.09755  SlogP: 1.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145334  Sterimol/B1: 2.42255  Sterimol/B2: 2.6704  Sterimol/B3: 6.38679
  Sterimol/B4: 11.6774  Sterimol/L: 17.0341 
 
 Surface and Volume Properties
  Accessible surface: 701.528  Positive charged surface: 446.428  Negative charged surface: 237.084  Volume: 386.25
  Hydrophobic surface: 556.452  Hydrophilic surface: 145.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.