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PUBCHEM-ZINC06460136

 MMsINC code: MMs03748119
Type: Tautomer
Formula: C23H22FNO6
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCCCCC(O)=O)C(=O)C/1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H22FNO6/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(26)12-8-14)25(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,20,26,29H,1-4,13H2,(H,27,28)/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.428 g/mol  logS: -4.2787  SlogP: 3.6935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202676  Sterimol/B1: 3.97666  Sterimol/B2: 5.17223  Sterimol/B3: 5.28835
  Sterimol/B4: 7.14728  Sterimol/L: 17.7978 
 
 Surface and Volume Properties
  Accessible surface: 672.663  Positive charged surface: 395.277  Negative charged surface: 277.386  Volume: 385.5
  Hydrophobic surface: 405.673  Hydrophilic surface: 266.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:


MMs03748116
PUBCHEM-ZINC06460136