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CHEMBRIDGE-ZINC00301412

 MMsINC code: MMs00603974
Type: Ionized
Formula: C10H13NO2
SMILES:   O=C([O-])c1ccc([N+](C)(C)C)cc1
InChI:   InChI=1/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.41176  SlogP: 0.2468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125254  Sterimol/B1: 2.35996  Sterimol/B2: 2.89862  Sterimol/B3: 4.4151
  Sterimol/B4: 4.87588  Sterimol/L: 11.4546 
 
 Surface and Volume Properties
  Accessible surface: 374.682  Positive charged surface: 250.257  Negative charged surface: 124.425  Volume: 182.875
  Hydrophobic surface: 235.709  Hydrophilic surface: 138.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:


MMs00603973
CHEMBRIDGE-ZINC00301412