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IBS-ZINC04821930

 MMsINC code: MMs01898826
Type: Neutral
Formula: C22H20N2O6
SMILES:   O(CC(O)=O)c1ccc(cc1)\C=C\1/C(=O)N(c2c(cc(cc2C)C)C)C(=O)NC/1=
O
InChI:   InChI=1/C22H20N2O6/c1-12-8-13(2)19(14(3)9-12)24-21(28)17(20(27)23-22(24)29)10-15-4-6-16(7-5-15)30-11-18(25)26/h4-10H,11H2,1-3H3,(H,25,26)(H,23,27,29)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -5.37005  SlogP: 2.74166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466506  Sterimol/B1: 2.96518  Sterimol/B2: 4.4453  Sterimol/B3: 4.73111
  Sterimol/B4: 4.85761  Sterimol/L: 21.1063 
 
 Surface and Volume Properties
  Accessible surface: 667.354  Positive charged surface: 383.443  Negative charged surface: 283.911  Volume: 367.25
  Hydrophobic surface: 455.055  Hydrophilic surface: 212.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01898827
IBS-ZINC04821930