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ENAMINE-ZINC04206993

 MMsINC code: MMs01534625
Type: Ionized
Formula: C9H12F2NO2+
SMILES:   FC(F)Oc1ccc(cc1OC)C[NH3+]
InChI:   InChI=1/C9H11F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,5,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.196 g/mol  logS: -1.21004  SlogP: 1.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735686  Sterimol/B1: 2.30878  Sterimol/B2: 2.6924  Sterimol/B3: 2.69806
  Sterimol/B4: 7.35582  Sterimol/L: 12.0102 
 
 Surface and Volume Properties
  Accessible surface: 402.172  Positive charged surface: 294.786  Negative charged surface: 107.386  Volume: 181.75
  Hydrophobic surface: 233.017  Hydrophilic surface: 169.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01534624
ENAMINE-ZINC04206993