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IBS-ZINC02100168

 MMsINC code: MMs01784785
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C21H22N2O4/c1-13(2)27-16-9-7-14(8-10-16)20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12-13,19,22H,11H2,1-2H3,(H,23,24)(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.35092  SlogP: 3.38077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807585  Sterimol/B1: 2.92357  Sterimol/B2: 3.95217  Sterimol/B3: 4.98041
  Sterimol/B4: 8.09093  Sterimol/L: 17.6465 
 
 Surface and Volume Properties
  Accessible surface: 646.282  Positive charged surface: 379.952  Negative charged surface: 262.761  Volume: 353.75
  Hydrophobic surface: 444.374  Hydrophilic surface: 201.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01784786
IBS-ZINC02100168