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ACROSORGANICS-ZINC00266400

 MMsINC code: MMs00006597
Type: Ionized
Formula: C12H15F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)C1(O)CC[NH2+]CC1
InChI:   InChI=1/C12H14F3NO/c13-12(14,15)10-3-1-2-9(8-10)11(17)4-6-16-7-5-11/h1-3,8,16-17H,4-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.252 g/mol  logS: -2.50738  SlogP: 1.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981706  Sterimol/B1: 2.50071  Sterimol/B2: 2.76948  Sterimol/B3: 3.94346
  Sterimol/B4: 5.67519  Sterimol/L: 12.7147 
 
 Surface and Volume Properties
  Accessible surface: 430.891  Positive charged surface: 256.759  Negative charged surface: 174.131  Volume: 218.5
  Hydrophobic surface: 245.491  Hydrophilic surface: 185.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00006596
ACROSORGANICS-ZINC00266400