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PUBCHEM-ZINC05050086

 MMsINC code: MMs03193622
Type: Neutral
Formula: C16H18FNO
SMILES:   Fc1ccc(cc1)CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C16H18FNO/c1-12(16(19)14-5-3-2-4-6-14)18-11-13-7-9-15(17)10-8-13/h2-10,12,16,18-19H,11H2,1H3/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.324 g/mol  logS: -3.31293  SlogP: 3.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492582  Sterimol/B1: 2.14577  Sterimol/B2: 2.51543  Sterimol/B3: 4.41148
  Sterimol/B4: 5.60184  Sterimol/L: 16.6029 
 
 Surface and Volume Properties
  Accessible surface: 502.784  Positive charged surface: 277.608  Negative charged surface: 225.176  Volume: 261.75
  Hydrophobic surface: 436.169  Hydrophilic surface: 66.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03193623
PUBCHEM-ZINC05050086