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PUBCHEM-ZINC00182701

 MMsINC code: MMs02637224
Type: Neutral
Formula: C18H20F3NO
SMILES:   FC(F)(F)c1ccc(cc1)CNC(Cc1ccc(OC)cc1)C
InChI:   InChI=1/C18H20F3NO/c1-13(11-14-5-9-17(23-2)10-6-14)22-12-15-3-7-16(8-4-15)18(19,20)21/h3-10,13,22H,11-12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.358 g/mol  logS: -4.38889  SlogP: 5.01267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757171  Sterimol/B1: 2.16749  Sterimol/B2: 3.15938  Sterimol/B3: 3.74412
  Sterimol/B4: 9.46467  Sterimol/L: 15.2113 
 
 Surface and Volume Properties
  Accessible surface: 573.582  Positive charged surface: 329.528  Negative charged surface: 244.054  Volume: 304.25
  Hydrophobic surface: 425.517  Hydrophilic surface: 148.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02637225
PUBCHEM-ZINC00182701