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PUBCHEM-ZINC03607975

 MMsINC code: MMs03020750
Type: Neutral
Formula: C13H18FNO
SMILES:   Fc1cc(ccc1)C(=O)C(NC(C)(C)C)C
InChI:   InChI=1/C13H18FNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.291 g/mol  logS: -3.06055  SlogP: 2.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134307  Sterimol/B1: 2.47305  Sterimol/B2: 2.68294  Sterimol/B3: 5.013
  Sterimol/B4: 5.48037  Sterimol/L: 13.3072 
 
 Surface and Volume Properties
  Accessible surface: 441.273  Positive charged surface: 252.986  Negative charged surface: 188.288  Volume: 229.625
  Hydrophobic surface: 339.013  Hydrophilic surface: 102.26
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020751
PUBCHEM-ZINC03607975