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ACROSORGANICS-ZINC00157095

 MMsINC code: MMs00005560
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.93611  SlogP: 2.231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787199  Sterimol/B1: 2.22731  Sterimol/B2: 2.39306  Sterimol/B3: 3.7241
  Sterimol/B4: 6.5581  Sterimol/L: 11.8458 
 
 Surface and Volume Properties
  Accessible surface: 413.9  Positive charged surface: 265.472  Negative charged surface: 148.428  Volume: 201
  Hydrophobic surface: 257.723  Hydrophilic surface: 156.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00005561
ACROSORGANICS-ZINC00157095