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CHEMBLOCK-ZINC04491683

 MMsINC code: MMs00553982
Type: Ionized
Formula: C20H18FN2O5-
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)/p-1/b17-10-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.371 g/mol  logS: -4.301  SlogP: 0.48567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184515  Sterimol/B1: 2.17925  Sterimol/B2: 4.40869  Sterimol/B3: 6.81643
  Sterimol/B4: 7.18568  Sterimol/L: 16.2375 
 
 Surface and Volume Properties
  Accessible surface: 629.83  Positive charged surface: 332.372  Negative charged surface: 297.459  Volume: 351.125
  Hydrophobic surface: 458.057  Hydrophilic surface: 171.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00553981
CHEMBLOCK-ZINC04491683