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PUBCHEM-ZINC03734379

 MMsINC code: MMs03062880
Type: Neutral
Formula: C11H13F2N
SMILES:   Fc1cc(F)ccc1C1NCCC1C
InChI:   InChI=1/C11H13F2N/c1-7-4-5-14-11(7)9-3-2-8(12)6-10(9)13/h2-3,6-7,11,14H,4-5H2,1H3/t7-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.228 g/mol  logS: -2.46949  SlogP: 2.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110428  Sterimol/B1: 2.28805  Sterimol/B2: 2.65426  Sterimol/B3: 3.49209
  Sterimol/B4: 5.64567  Sterimol/L: 11.2242 
 
 Surface and Volume Properties
  Accessible surface: 378.71  Positive charged surface: 229.218  Negative charged surface: 149.493  Volume: 188
  Hydrophobic surface: 339.961  Hydrophilic surface: 38.749
 
 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


MMs03062881
PUBCHEM-ZINC03734379