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PUBCHEM-ZINC06036802

 MMsINC code: MMs03506724
Type: Ionized
Formula: C10H15FNO+
SMILES:   Fc1cc(ccc1O)CC([NH2+]C)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/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.234 g/mol  logS: -1.4227  SlogP: 0.65547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189823  Sterimol/B1: 2.70432  Sterimol/B2: 3.6704  Sterimol/B3: 3.94451
  Sterimol/B4: 5.50369  Sterimol/L: 11.7229 
 
 Surface and Volume Properties
  Accessible surface: 393.53  Positive charged surface: 276.411  Negative charged surface: 117.119  Volume: 187.875
  Hydrophobic surface: 286.422  Hydrophilic surface: 107.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03506723
PUBCHEM-ZINC06036802