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ALFAAESAR-ZINC04807269

 MMsINC code: MMs00025113
Type: Tautomer
Formula: C22H24N2O8
SMILES:   OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)N
)=C2O
InChI:   InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,25,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10+,13-,15+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.44 g/mol  logS: -2.8096  SlogP: -0.5297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176485  Sterimol/B1: 2.08148  Sterimol/B2: 4.91486  Sterimol/B3: 5.50716
  Sterimol/B4: 6.4257  Sterimol/L: 16.1146 
 
 Surface and Volume Properties
  Accessible surface: 610.053  Positive charged surface: 393.531  Negative charged surface: 216.522  Volume: 377.375
  Hydrophobic surface: 299.103  Hydrophilic surface: 310.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs00025109
ALFAAESAR-ZINC04807269