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COMGENEX-ZINC06724332

 MMsINC code: MMs01194969
Type: Neutral
Formula: C19H18FNO2
SMILES:   Fc1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H18FNO2/c1-2-21-12-17(15-8-3-4-9-18(15)21)16(11-19(22)23)13-6-5-7-14(20)10-13/h3-10,12,16H,2,11H2,1H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.356 g/mol  logS: -3.74623  SlogP: 4.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344147  Sterimol/B1: 2.4207  Sterimol/B2: 4.48793  Sterimol/B3: 5.27836
  Sterimol/B4: 7.85709  Sterimol/L: 12.6825 
 
 Surface and Volume Properties
  Accessible surface: 538.609  Positive charged surface: 314.274  Negative charged surface: 222.026  Volume: 301.75
  Hydrophobic surface: 431.888  Hydrophilic surface: 106.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01194970
COMGENEX-ZINC06724332