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PUBCHEM-ZINC06230736

 MMsINC code: MMs03625670
Type: Neutral
Formula: C18H19FN2O3
SMILES:   Fc1cc(ccc1OC)C(N1CCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C18H19FN2O3/c1-24-16-8-7-12(11-13(16)19)17(14-5-2-3-9-20-14)21-10-4-6-15(21)18(22)23/h2-3,5,7-9,11,15,17H,4,6,10H2,1H3,(H,22,23)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.359 g/mol  logS: -2.81259  SlogP: 2.9632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172896  Sterimol/B1: 3.8614  Sterimol/B2: 4.42129  Sterimol/B3: 5.86641
  Sterimol/B4: 6.09341  Sterimol/L: 13.959 
 
 Surface and Volume Properties
  Accessible surface: 534.948  Positive charged surface: 378.547  Negative charged surface: 156.401  Volume: 301.375
  Hydrophobic surface: 468.201  Hydrophilic surface: 66.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.