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ENAMINE-ZINC04206295

 MMsINC code: MMs01534112
Type: Ionized
Formula: C9H12F2NO+
SMILES:   FC(F)Oc1ccc(cc1)CC[NH3+]
InChI:   InChI=1/C9H11F2NO/c10-9(11)13-8-3-1-7(2-4-8)5-6-12/h1-4,9H,5-6,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.197 g/mol  logS: -1.22113  SlogP: 1.49227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568385  Sterimol/B1: 2.5942  Sterimol/B2: 2.6448  Sterimol/B3: 3.05481
  Sterimol/B4: 4.85848  Sterimol/L: 13.0728 
 
 Surface and Volume Properties
  Accessible surface: 386.888  Positive charged surface: 255.336  Negative charged surface: 131.551  Volume: 174.875
  Hydrophobic surface: 219.399  Hydrophilic surface: 167.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01534111
ENAMINE-ZINC04206295