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NCID-ZINC01671141

 MMsINC code: MMs02307118
Type: Ionized
Formula: C12H16NO2-
SMILES:   O=C([O-])CCC(C)(C)c1ccc(N)cc1
InChI:   InChI=1/C12H17NO2/c1-12(2,8-7-11(14)15)9-3-5-10(13)6-4-9/h3-6H,7-8,13H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.265 g/mol  logS: -2.82466  SlogP: 1.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896427  Sterimol/B1: 2.37131  Sterimol/B2: 2.39918  Sterimol/B3: 4.91693
  Sterimol/B4: 6.02041  Sterimol/L: 13.9781 
 
 Surface and Volume Properties
  Accessible surface: 422.765  Positive charged surface: 258.349  Negative charged surface: 164.417  Volume: 214.875
  Hydrophobic surface: 238.184  Hydrophilic surface: 184.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02307117
NCID-ZINC01671141