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PUBCHEM-ZINC03745981

 MMsINC code: MMs03068129
Type: Neutral
Formula: C20H20FNO2
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O
InChI:   InChI=1/C20H20FNO2/c1-2-3-4-13-5-10-18-16(11-13)17(12-19(23)24)20(22-18)14-6-8-15(21)9-7-14/h5-11,22H,2-4,12H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.383 g/mol  logS: -6.41539  SlogP: 4.94364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624927  Sterimol/B1: 2.45528  Sterimol/B2: 4.46387  Sterimol/B3: 4.64509
  Sterimol/B4: 6.16452  Sterimol/L: 18.2185 
 
 Surface and Volume Properties
  Accessible surface: 595.81  Positive charged surface: 355.68  Negative charged surface: 236.701  Volume: 319.625
  Hydrophobic surface: 462.096  Hydrophilic surface: 133.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03068130
PUBCHEM-ZINC03745981