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PUBCHEM-ZINC06625033

 MMsINC code: MMs03827353
Type: Neutral
Formula: C19H21FN2O3
SMILES:   Fc1cc(ccc1OC)C(N1CCCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C19H21FN2O3/c1-25-17-9-8-13(12-14(17)20)18(15-6-2-4-10-21-15)22-11-5-3-7-16(22)19(23)24/h2,4,6,8-10,12,16,18H,3,5,7,11H2,1H3,(H,23,24)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.386 g/mol  logS: -3.01436  SlogP: 3.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26309  Sterimol/B1: 3.74829  Sterimol/B2: 4.55916  Sterimol/B3: 5.37706
  Sterimol/B4: 7.07491  Sterimol/L: 14.2776 
 
 Surface and Volume Properties
  Accessible surface: 570.542  Positive charged surface: 388.181  Negative charged surface: 182.361  Volume: 321
  Hydrophobic surface: 483.812  Hydrophilic surface: 86.73
 
 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.