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PUBCHEM-ZINC02981857

 MMsINC code: MMs02973526
Type: Neutral
Formula: C23H25FN2O4
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)/b19-13+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -6.36701  SlogP: 3.52052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068026  Sterimol/B1: 3.6864  Sterimol/B2: 3.78393  Sterimol/B3: 6.46227
  Sterimol/B4: 6.83967  Sterimol/L: 16.8876 
 
 Surface and Volume Properties
  Accessible surface: 683.412  Positive charged surface: 415.143  Negative charged surface: 268.269  Volume: 393.625
  Hydrophobic surface: 542.479  Hydrophilic surface: 140.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02973527
PUBCHEM-ZINC02981857