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PUBCHEM-ZINC06256375

 MMsINC code: MMs03641854
Type: Neutral
Formula: C19H21FN2O2
SMILES:   Fc1ccccc1C(N1CCCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C19H21FN2O2/c1-13-9-10-16(21-12-13)18(14-6-2-3-7-15(14)20)22-11-5-4-8-17(22)19(23)24/h2-3,6-7,9-10,12,17-18H,4-5,8,11H2,1H3,(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)=106.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -3.12445  SlogP: 3.65312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228052  Sterimol/B1: 3.12371  Sterimol/B2: 4.67404  Sterimol/B3: 4.98234
  Sterimol/B4: 7.30548  Sterimol/L: 12.9451 
 
 Surface and Volume Properties
  Accessible surface: 543.183  Positive charged surface: 357.685  Negative charged surface: 185.498  Volume: 313.875
  Hydrophobic surface: 476.438  Hydrophilic surface: 66.745
 
 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.