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PUBCHEM-ZINC03733496

 MMsINC code: MMs03062301
Type: Neutral
Formula: C12H15F2N
SMILES:   Fc1cc(F)ccc1C1NCCC1CC
InChI:   InChI=1/C12H15F2N/c1-2-8-5-6-15-12(8)10-4-3-9(13)7-11(10)14/h3-4,7-8,12,15H,2,5-6H2,1H3/t8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.255 g/mol  logS: -2.98471  SlogP: 3.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238259  Sterimol/B1: 2.25212  Sterimol/B2: 3.19688  Sterimol/B3: 4.40259
  Sterimol/B4: 6.81402  Sterimol/L: 11.222 
 
 Surface and Volume Properties
  Accessible surface: 401.898  Positive charged surface: 263.256  Negative charged surface: 138.643  Volume: 203.625
  Hydrophobic surface: 354.254  Hydrophilic surface: 47.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062302
PUBCHEM-ZINC03733496