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PUBCHEM-ZINC00277652

 MMsINC code: MMs02649209
Type: Neutral
Formula: C12H17F2NO
SMILES:   Fc1cc(ccc1F)CN(CCC)CCO
InChI:   InChI=1/C12H17F2NO/c1-2-5-15(6-7-16)9-10-3-4-11(13)12(14)8-10/h3-4,8,16H,2,5-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.27 g/mol  logS: -2.17273  SlogP: 2.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141836  Sterimol/B1: 2.47134  Sterimol/B2: 3.41515  Sterimol/B3: 3.55704
  Sterimol/B4: 6.6432  Sterimol/L: 12.9097 
 
 Surface and Volume Properties
  Accessible surface: 446.152  Positive charged surface: 298.937  Negative charged surface: 147.214  Volume: 223.125
  Hydrophobic surface: 376.335  Hydrophilic surface: 69.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02649210
PUBCHEM-ZINC00277652