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PUBCHEM-ZINC02948520

 MMsINC code: MMs02964829
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C22H23ClN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -6.3324  SlogP: 3.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106351  Sterimol/B1: 2.49668  Sterimol/B2: 4.76419  Sterimol/B3: 6.49854
  Sterimol/B4: 8.28408  Sterimol/L: 16.4274 
 
 Surface and Volume Properties
  Accessible surface: 696.399  Positive charged surface: 360.227  Negative charged surface: 336.172  Volume: 387.375
  Hydrophobic surface: 521.094  Hydrophilic surface: 175.305
 
 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


MMs02964830
PUBCHEM-ZINC02948520