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PUBCHEM-ZINC06482434

 MMsINC code: MMs03758782
Type: Neutral
Formula: C17H22FNO2
SMILES:   FCCN1C2CCC1CC(C2C(OC)=O)c1ccccc1
InChI:   InChI=1/C17H22FNO2/c1-21-17(20)16-14(12-5-3-2-4-6-12)11-13-7-8-15(16)19(13)10-9-18/h2-6,13-16H,7-11H2,1H3/t13-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=386.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.366 g/mol  logS: -2.58369  SlogP: 2.7656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221491  Sterimol/B1: 2.50843  Sterimol/B2: 3.8891  Sterimol/B3: 3.92177
  Sterimol/B4: 8.03713  Sterimol/L: 13.157 
 
 Surface and Volume Properties
  Accessible surface: 475.205  Positive charged surface: 344.477  Negative charged surface: 130.727  Volume: 271.75
  Hydrophobic surface: 408.528  Hydrophilic surface: 66.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03758783
PUBCHEM-ZINC06482434