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CHEMBRIDGE-ZINC01773432

 MMsINC code: MMs00696221
Type: Neutral
Formula: C19H21NO4
SMILES:   O(CCCC(=O)Nc1cc(ccc1)C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C19H21NO4/c1-2-14-8-10-17(11-9-14)24-12-4-7-18(21)20-16-6-3-5-15(13-16)19(22)23/h3,5-6,8-11,13H,2,4,7,12H2,1H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -4.47392  SlogP: 3.74487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173207  Sterimol/B1: 2.27817  Sterimol/B2: 4.24794  Sterimol/B3: 4.52333
  Sterimol/B4: 4.72682  Sterimol/L: 20.7507 
 
 Surface and Volume Properties
  Accessible surface: 630.436  Positive charged surface: 399.413  Negative charged surface: 231.022  Volume: 321.375
  Hydrophobic surface: 462.558  Hydrophilic surface: 167.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00696222
CHEMBRIDGE-ZINC01773432