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PUBCHEM-ZINC03733499

 MMsINC code: MMs03062307
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9256 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: 0.245352  Sterimol/B1: 2.21775  Sterimol/B2: 3.02232  Sterimol/B3: 4.60028
  Sterimol/B4: 6.60395  Sterimol/L: 11.2116 
 
 Surface and Volume Properties
  Accessible surface: 398.057  Positive charged surface: 251.047  Negative charged surface: 147.01  Volume: 201.75
  Hydrophobic surface: 355.222  Hydrophilic surface: 42.835
 
 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


MMs03062308
PUBCHEM-ZINC03733499