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CHEMBRIDGE-ZINC01177736

 MMsINC code: MMs00681018
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)NCc2ccc(cc2)C(O)=O)C1=O
InChI:   InChI=1/C22H20N2O6/c25-19(23-11-13-3-5-14(6-4-13)22(28)29)15-7-8-17-18(10-15)21(27)24(20(17)26)12-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H,23,25)(H,28,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.51318  SlogP: 2.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036595  Sterimol/B1: 2.81905  Sterimol/B2: 3.4669  Sterimol/B3: 4.83642
  Sterimol/B4: 5.49467  Sterimol/L: 22.1419 
 
 Surface and Volume Properties
  Accessible surface: 682.037  Positive charged surface: 424.377  Negative charged surface: 257.66  Volume: 367.625
  Hydrophobic surface: 463.063  Hydrophilic surface: 218.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00681019
CHEMBRIDGE-ZINC01177736