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APOLLO-ZINC02574909

 MMsINC code: MMs00054941
Type: Neutral
Formula: C14H14FNO2
SMILES:   Fc1cccc(Oc2ccc(OC)cc2)c1CN
InChI:   InChI=1/C14H14FNO2/c1-17-10-5-7-11(8-6-10)18-14-4-2-3-13(15)12(14)9-16/h2-8H,9,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.269 g/mol  logS: -3.17787  SlogP: 3.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101774  Sterimol/B1: 2.63441  Sterimol/B2: 4.40681  Sterimol/B3: 4.59863
  Sterimol/B4: 4.63544  Sterimol/L: 14.4046 
 
 Surface and Volume Properties
  Accessible surface: 473.039  Positive charged surface: 317.978  Negative charged surface: 155.061  Volume: 236.625
  Hydrophobic surface: 391.872  Hydrophilic surface: 81.167
 
 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


MMs00054942
APOLLO-ZINC02574909