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PUBCHEM-ZINC06020983

 MMsINC code: MMs03496183
Type: Neutral
Formula: C10H14FNO
SMILES:   Fc1cc(ccc1O)CC(NC)C
InChI:   InChI=1/C10H14FNO/c1-7(12-2)5-8-3-4-10(13)9(11)6-8/h3-4,6-7,12-13H,5H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.226 g/mol  logS: -1.44709  SlogP: 1.68167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149913  Sterimol/B1: 2.74057  Sterimol/B2: 3.16905  Sterimol/B3: 3.39666
  Sterimol/B4: 5.35373  Sterimol/L: 11.836 
 
 Surface and Volume Properties
  Accessible surface: 389.572  Positive charged surface: 259.856  Negative charged surface: 129.716  Volume: 183.75
  Hydrophobic surface: 309.073  Hydrophilic surface: 80.499
 
 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


MMs03496184
PUBCHEM-ZINC06020983