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CHEMBRIDGE-ZINC02835778

 MMsINC code: MMs00722728
Type: Neutral
Formula: C13H17FN2O2
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)CCO
InChI:   InChI=1/C13H17FN2O2/c14-12-3-1-2-11(10-12)13(18)16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.289 g/mol  logS: -1.56419  SlogP: 0.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107701  Sterimol/B1: 2.37945  Sterimol/B2: 2.67915  Sterimol/B3: 4.31847
  Sterimol/B4: 6.05942  Sterimol/L: 13.2188 
 
 Surface and Volume Properties
  Accessible surface: 470.818  Positive charged surface: 327.683  Negative charged surface: 143.135  Volume: 240.25
  Hydrophobic surface: 385.289  Hydrophilic surface: 85.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00722729
CHEMBRIDGE-ZINC02835778