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CHEMBRIDGE-ZINC01773727

 MMsINC code: MMs00696310
Type: Neutral
Formula: C18H19NO4
SMILES:   O(CCCC(=O)Nc1ccc(cc1)C(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C18H19NO4/c1-13-4-2-5-16(12-13)23-11-3-6-17(20)19-15-9-7-14(8-10-15)18(21)22/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.9587  SlogP: 3.49092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106086  Sterimol/B1: 2.4696  Sterimol/B2: 2.53652  Sterimol/B3: 2.96333
  Sterimol/B4: 5.77502  Sterimol/L: 20.7875 
 
 Surface and Volume Properties
  Accessible surface: 602.087  Positive charged surface: 373.542  Negative charged surface: 228.545  Volume: 302.375
  Hydrophobic surface: 457.181  Hydrophilic surface: 144.906
 
 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


MMs00696311
CHEMBRIDGE-ZINC01773727