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PUBCHEM-ZINC06419563

 MMsINC code: MMs03720899
Type: Tautomer
Formula: C22H23NO4
SMILES:   Oc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\O)/CC(C)C
InChI:   InChI=1/C22H23NO4/c1-14(2)11-18(25)19-20(16-9-6-10-17(24)12-16)23(22(27)21(19)26)13-15-7-4-3-5-8-15/h3-10,12,14,20,24-25H,11,13H2,1-2H3/b19-18+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.74022  SlogP: 4.2649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10637  Sterimol/B1: 2.72977  Sterimol/B2: 4.92933  Sterimol/B3: 5.1112
  Sterimol/B4: 6.38442  Sterimol/L: 15.6379 
 
 Surface and Volume Properties
  Accessible surface: 568.895  Positive charged surface: 349.703  Negative charged surface: 219.192  Volume: 349.25
  Hydrophobic surface: 393.781  Hydrophilic surface: 175.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03720896
PUBCHEM-ZINC06419563