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CHEMBRIDGE-ZINC01162339

 MMsINC code: MMs00676402
Type: Tautomer
Formula: C23H22F2N2O4
SMILES:   Fc1ccccc1C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(F)cc1
InChI:   InChI=1/C23H22F2N2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,28H,9-14H2/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.435 g/mol  logS: -4.64193  SlogP: 2.8142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935662  Sterimol/B1: 2.66095  Sterimol/B2: 3.41255  Sterimol/B3: 5.26635
  Sterimol/B4: 8.00172  Sterimol/L: 17.9318 
 
 Surface and Volume Properties
  Accessible surface: 662.305  Positive charged surface: 419.106  Negative charged surface: 243.199  Volume: 381
  Hydrophobic surface: 558.459  Hydrophilic surface: 103.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00676399
CHEMBRIDGE-ZINC01162339