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PUBCHEM-ZINC06294707

 MMsINC code: MMs03663122
Type: Tautomer
Formula: C21H20N2O6
SMILES:   Oc1c2c(CC3C(C(=O)/C(=C(/O)\N)/C(=O)C3N(C)C)C2=O)cc2c1c(O)ccc
2
InChI:   InChI=1/C21H20N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-6,10,14,16,24-25,29H,7,22H2,1-2H3/b21-15+/t10-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -3.50669  SlogP: 1.03247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581021  Sterimol/B1: 2.42394  Sterimol/B2: 4.27927  Sterimol/B3: 4.94979
  Sterimol/B4: 6.16551  Sterimol/L: 16.409 
 
 Surface and Volume Properties
  Accessible surface: 582.089  Positive charged surface: 398.57  Negative charged surface: 173.162  Volume: 342.625
  Hydrophobic surface: 356.057  Hydrophilic surface: 226.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03663121
PUBCHEM-ZINC06294707