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PUBCHEM-ZINC03735080

 MMsINC code: MMs03063327
Type: Neutral
Formula: C12H15F2N
SMILES:   Fc1cc(F)ccc1C1NCCCCC1
InChI:   InChI=1/C12H15F2N/c13-9-5-6-10(11(14)8-9)12-4-2-1-3-7-15-12/h5-6,8,12,15H,1-4,7H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.255 g/mol  logS: -2.67126  SlogP: 3.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128951  Sterimol/B1: 2.40214  Sterimol/B2: 2.57908  Sterimol/B3: 3.93663
  Sterimol/B4: 4.98725  Sterimol/L: 12.4435 
 
 Surface and Volume Properties
  Accessible surface: 402.193  Positive charged surface: 252.756  Negative charged surface: 149.437  Volume: 203
  Hydrophobic surface: 391.16  Hydrophilic surface: 11.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063328
PUBCHEM-ZINC03735080