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APOLLO-ZINC02560131

 MMsINC code: MMs00053758
Type: Neutral
Formula: C8H9F2NO
SMILES:   FC(F)Oc1cc(ccc1)CN
InChI:   InChI=1/C8H9F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H,5,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.162 g/mol  logS: -1.18405  SlogP: 2.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625035  Sterimol/B1: 2.52666  Sterimol/B2: 2.68757  Sterimol/B3: 2.75361
  Sterimol/B4: 5.19702  Sterimol/L: 11.1326 
 
 Surface and Volume Properties
  Accessible surface: 349.308  Positive charged surface: 206.44  Negative charged surface: 142.867  Volume: 151.875
  Hydrophobic surface: 187.666  Hydrophilic surface: 161.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00053759
APOLLO-ZINC02560131