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PUBCHEM-ZINC02981857

 MMsINC code: MMs02973527
Type: Ionized
Formula: C23H24FN2O4-
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C23H25FN2O4/c1-14(2)12-20(23(29)30)26-22(28)19(13-16-6-10-18(24)11-7-16)25-21(27)17-8-4-15(3)5-9-17/h4-11,13-14,20H,12H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/p-1/b19-13+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.453 g/mol  logS: -6.62746  SlogP: 2.18582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885827  Sterimol/B1: 3.91316  Sterimol/B2: 4.49926  Sterimol/B3: 6.52609
  Sterimol/B4: 7.16184  Sterimol/L: 16.948 
 
 Surface and Volume Properties
  Accessible surface: 691.414  Positive charged surface: 389.16  Negative charged surface: 302.254  Volume: 396
  Hydrophobic surface: 539.858  Hydrophilic surface: 151.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02973526
PUBCHEM-ZINC02981857