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PUBCHEM-ZINC01999470

 MMsINC code: MMs02841863
Type: Neutral
Formula: C12H18FNO
SMILES:   Fc1ccccc1C(O)CNC(C)(C)C
InChI:   InChI=1/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.28 g/mol  logS: -2.19945  SlogP: 2.3427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111015  Sterimol/B1: 2.28055  Sterimol/B2: 2.97904  Sterimol/B3: 4.09139
  Sterimol/B4: 5.19252  Sterimol/L: 13.4039 
 
 Surface and Volume Properties
  Accessible surface: 442.812  Positive charged surface: 265.257  Negative charged surface: 177.556  Volume: 217.75
  Hydrophobic surface: 340.331  Hydrophilic surface: 102.481
 
 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


MMs02841864
PUBCHEM-ZINC01999470