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PUBCHEM-ZINC03696189

 MMsINC code: MMs03046233
Type: Neutral
Formula: C15H13F2NO
SMILES:   Fc1cc(F)ccc1C1NCCc2c1ccc(O)c2
InChI:   InChI=1/C15H13F2NO/c16-10-1-3-13(14(17)8-10)15-12-4-2-11(19)7-9(12)5-6-18-15/h1-4,7-8,15,18-19H,5-6H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.271 g/mol  logS: -3.30516  SlogP: 3.00097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135863  Sterimol/B1: 2.54577  Sterimol/B2: 3.47096  Sterimol/B3: 3.63419
  Sterimol/B4: 7.52875  Sterimol/L: 12.3657 
 
 Surface and Volume Properties
  Accessible surface: 442.226  Positive charged surface: 252.327  Negative charged surface: 189.899  Volume: 235
  Hydrophobic surface: 376.133  Hydrophilic surface: 66.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03046234
PUBCHEM-ZINC03696189