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CHEMBRIDGE-ZINC01130393

 MMsINC code: MMs00666966
Type: Neutral
Formula: C21H20ClFN2O4
SMILES:   Clc1cccc(F)c1COc1ccccc1C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C21H20ClFN2O4/c1-3-28-20(26)18-12(2)24-21(27)25-19(18)13-7-4-5-10-17(13)29-11-14-15(22)8-6-9-16(14)23/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.852 g/mol  logS: -5.69232  SlogP: 4.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170342  Sterimol/B1: 3.6487  Sterimol/B2: 4.88637  Sterimol/B3: 5.36152
  Sterimol/B4: 6.26912  Sterimol/L: 15.7557 
 
 Surface and Volume Properties
  Accessible surface: 592.444  Positive charged surface: 340.902  Negative charged surface: 251.541  Volume: 368.75
  Hydrophobic surface: 479.766  Hydrophilic surface: 112.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.