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PUBCHEM-ZINC04464022

 MMsINC code: MMs03122774
Type: Neutral
Formula: C20H24FNO
SMILES:   Fc1ccccc1NC(=O)C1C2C1CC\C=C/CC\C=C/CC2
InChI:   InChI=1/C20H24FNO/c21-17-13-9-10-14-18(17)22-20(23)19-15-11-7-5-3-1-2-4-6-8-12-16(15)19/h3-6,9-10,13-16,19H,1-2,7-8,11-12H2,(H,22,23)/b5-3-,6-4-/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.416 g/mol  logS: -4.91233  SlogP: 5.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978393  Sterimol/B1: 2.54396  Sterimol/B2: 4.64863  Sterimol/B3: 5.04454
  Sterimol/B4: 5.53735  Sterimol/L: 16.1284 
 
 Surface and Volume Properties
  Accessible surface: 560.75  Positive charged surface: 361.897  Negative charged surface: 198.853  Volume: 321.625
  Hydrophobic surface: 482.949  Hydrophilic surface: 77.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.