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PUBCHEM-ZINC06460136

 MMsINC code: MMs03748118
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)=77.1517 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: 0.0905527  Sterimol/B1: 2.51242  Sterimol/B2: 5.15274  Sterimol/B3: 5.69711
  Sterimol/B4: 7.16431  Sterimol/L: 19.888 
 
 Surface and Volume Properties
  Accessible surface: 694.394  Positive charged surface: 414.31  Negative charged surface: 280.084  Volume: 387.5
  Hydrophobic surface: 451.83  Hydrophilic surface: 242.564
 
 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