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PUBCHEM-ZINC03705073

 MMsINC code: MMs03050921
Type: Neutral
Formula: C11H13F2N
SMILES:   Fc1ccc(F)cc1C1NCC(C1)C
InChI:   InChI=1/C11H13F2N/c1-7-4-11(14-6-7)9-5-8(12)2-3-10(9)13/h2-3,5,7,11,14H,4,6H2,1H3/t7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.357 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: 0.12597  Sterimol/B1: 2.32359  Sterimol/B2: 3.29712  Sterimol/B3: 4.13469
  Sterimol/B4: 4.40398  Sterimol/L: 12.1126 
 
 Surface and Volume Properties
  Accessible surface: 390.289  Positive charged surface: 249.901  Negative charged surface: 140.388  Volume: 186
  Hydrophobic surface: 345.475  Hydrophilic surface: 44.814
 
 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


MMs03050922
PUBCHEM-ZINC03705073