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PUBCHEM-ZINC03742528

 MMsINC code: MMs03067441
Type: Ionized
Formula: C19H17FNO2-
SMILES:   Fc1c2[nH]c(-c3ccc(cc3)C(C)C)c(c2ccc1)CC(=O)[O-]
InChI:   InChI=1/C19H18FNO2/c1-11(2)12-6-8-13(9-7-12)18-15(10-17(22)23)14-4-3-5-16(20)19(14)21-18/h3-9,11,21H,10H2,1-2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.348 g/mol  logS: -6.16062  SlogP: 3.38977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524156  Sterimol/B1: 2.23976  Sterimol/B2: 4.05241  Sterimol/B3: 4.34942
  Sterimol/B4: 6.25614  Sterimol/L: 16.0937 
 
 Surface and Volume Properties
  Accessible surface: 543.772  Positive charged surface: 296.535  Negative charged surface: 242.512  Volume: 300.25
  Hydrophobic surface: 414.537  Hydrophilic surface: 129.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03067440
PUBCHEM-ZINC03742528