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CHEMBRIDGE-ZINC01166016

 MMsINC code: MMs00677884
Type: Tautomer
Formula: C21H20F2N2O3
SMILES:   Fc1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(F)cc1
InChI:   InChI=1/C21H20F2N2O3/c1-24(2)11-12-25-18(13-3-7-15(22)8-4-13)17(20(27)21(25)28)19(26)14-5-9-16(23)10-6-14/h3-10,18,26H,11-12H2,1-2H3/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.398 g/mol  logS: -4.35045  SlogP: 3.0436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961651  Sterimol/B1: 2.65058  Sterimol/B2: 4.37204  Sterimol/B3: 4.98089
  Sterimol/B4: 6.59716  Sterimol/L: 16.9024 
 
 Surface and Volume Properties
  Accessible surface: 603.066  Positive charged surface: 380.27  Negative charged surface: 222.796  Volume: 350.625
  Hydrophobic surface: 507.716  Hydrophilic surface: 95.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00677881
CHEMBRIDGE-ZINC01166016