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PUBCHEM-ZINC02833493

 MMsINC code: MMs02933523
Type: Ionized
Formula: C20H19N2O5-
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCC(=O)[O-]
InChI:   InChI=1/C20H20N2O5/c1-13-3-7-15(8-4-13)19(25)22-17(20(26)21-12-18(23)24)11-14-5-9-16(27-2)10-6-14/h3-11H,12H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)/p-1/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.381 g/mol  logS: -4.82344  SlogP: 0.64062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493465  Sterimol/B1: 3.06447  Sterimol/B2: 3.83849  Sterimol/B3: 4.07809
  Sterimol/B4: 7.6734  Sterimol/L: 19.5849 
 
 Surface and Volume Properties
  Accessible surface: 648.517  Positive charged surface: 391.396  Negative charged surface: 257.122  Volume: 348.875
  Hydrophobic surface: 485.879  Hydrophilic surface: 162.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02933522
PUBCHEM-ZINC02833493