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PUBCHEM-ZINC06045471

 MMsINC code: MMs03511985
Type: Neutral
Formula: C19H21FN2O2
SMILES:   Fc1ccccc1C(N1CCCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C19H21FN2O2/c20-16-9-2-1-8-15(16)18(13-14-7-3-5-11-21-14)22-12-6-4-10-17(22)19(23)24/h1-3,5,7-9,11,17-18H,4,6,10,12-13H2,(H,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -3.02545  SlogP: 3.53907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264433  Sterimol/B1: 3.90692  Sterimol/B2: 4.59583  Sterimol/B3: 5.17419
  Sterimol/B4: 5.25535  Sterimol/L: 14.0841 
 
 Surface and Volume Properties
  Accessible surface: 523.319  Positive charged surface: 328.086  Negative charged surface: 195.233  Volume: 311.375
  Hydrophobic surface: 452.078  Hydrophilic surface: 71.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.