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ACROSORGANICS-ZINC00157095

 MMsINC code: MMs00005561
Type: Ionized
Formula: C11H14NO2-
SMILES:   O=C([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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -2.19656  SlogP: 0.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806144  Sterimol/B1: 2.32188  Sterimol/B2: 2.32509  Sterimol/B3: 3.58297
  Sterimol/B4: 6.6389  Sterimol/L: 11.4213 
 
 Surface and Volume Properties
  Accessible surface: 405.554  Positive charged surface: 239.835  Negative charged surface: 165.719  Volume: 198.875
  Hydrophobic surface: 263.988  Hydrophilic surface: 141.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00005560
ACROSORGANICS-ZINC00157095