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PUBCHEM-ZINC06256349

 MMsINC code: MMs03641820
Type: Neutral
Formula: C19H21FN2O3
SMILES:   Fc1cc(C(N2CCCC2C(O)=O)c2ncc(cc2)C)c(OC)cc1
InChI:   InChI=1/C19H21FN2O3/c1-12-5-7-15(21-11-12)18(22-9-3-4-16(22)19(23)24)14-10-13(20)6-8-17(14)25-2/h5-8,10-11,16,18H,3-4,9H2,1-2H3,(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)=120.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.386 g/mol  logS: -2.97306  SlogP: 3.27162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282843  Sterimol/B1: 3.04938  Sterimol/B2: 4.04566  Sterimol/B3: 5.44841
  Sterimol/B4: 8.32621  Sterimol/L: 12.5882 
 
 Surface and Volume Properties
  Accessible surface: 563.045  Positive charged surface: 388.428  Negative charged surface: 174.617  Volume: 323.75
  Hydrophobic surface: 496.432  Hydrophilic surface: 66.613
 
 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


MMs03641821
PUBCHEM-ZINC06256349