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ENAMINE-ZINC04205443

 MMsINC code: MMs01533718
Type: Neutral
Formula: C10H14FNO
SMILES:   Fc1cc(ccc1OC)CNCC
InChI:   InChI=1/C10H14FNO/c1-3-12-7-8-4-5-10(13-2)9(11)6-8/h4-6,12H,3,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.226 g/mol  logS: -1.79795  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698155  Sterimol/B1: 2.22932  Sterimol/B2: 2.70481  Sterimol/B3: 4.28231
  Sterimol/B4: 4.83066  Sterimol/L: 14.289 
 
 Surface and Volume Properties
  Accessible surface: 409.96  Positive charged surface: 294.322  Negative charged surface: 115.638  Volume: 186.375
  Hydrophobic surface: 356.087  Hydrophilic surface: 53.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01533719
ENAMINE-ZINC04205443