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PUBCHEM-ZINC06186092

 MMsINC code: MMs03587178
Type: Tautomer
Formula: C22H24FNO3
SMILES:   Fc1ccccc1C\1N(C(=O)C(=O)/C/1=C(/O)\C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H24FNO3/c1-12(25)18-19(16-4-2-3-5-17(16)23)24(21(27)20(18)26)22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,13-15,19,25H,6-11H2,1H3/b18-12-/t13-,14+,15-,19-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=104.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.436 g/mol  logS: -5.22352  SlogP: 4.1744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216149  Sterimol/B1: 2.98163  Sterimol/B2: 4.92978  Sterimol/B3: 5.55172
  Sterimol/B4: 6.09972  Sterimol/L: 13.1364 
 
 Surface and Volume Properties
  Accessible surface: 532.819  Positive charged surface: 340.165  Negative charged surface: 192.654  Volume: 338.625
  Hydrophobic surface: 431.194  Hydrophilic surface: 101.625
 
 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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Parent related molecule:


MMs03587176
PUBCHEM-ZINC06186092