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CHEMBLOCK-ZINC04491683

 MMsINC code: MMs00553981
Type: Neutral
Formula: C20H19FN2O5
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C20H19FN2O5/c1-12(24)22-17(10-13-2-6-15(21)7-3-13)19(26)23-18(20(27)28)11-14-4-8-16(25)9-5-14/h2-10,18,25H,11H2,1H3,(H,22,24)(H,23,26)(H,27,28)/b17-10-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.379 g/mol  logS: -4.04055  SlogP: 1.82037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182451  Sterimol/B1: 1.99888  Sterimol/B2: 5.13291  Sterimol/B3: 7.09298
  Sterimol/B4: 7.40973  Sterimol/L: 15.7894 
 
 Surface and Volume Properties
  Accessible surface: 620.14  Positive charged surface: 332.268  Negative charged surface: 287.872  Volume: 349.25
  Hydrophobic surface: 435.962  Hydrophilic surface: 184.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00553982
CHEMBLOCK-ZINC04491683