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NCID-ZINC01671141

 MMsINC code: MMs02307117
Type: Neutral
Formula: C12H17NO2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.56421  SlogP: 2.4112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803357  Sterimol/B1: 2.35251  Sterimol/B2: 2.37513  Sterimol/B3: 4.8741
  Sterimol/B4: 5.65136  Sterimol/L: 13.905 
 
 Surface and Volume Properties
  Accessible surface: 423.365  Positive charged surface: 269.927  Negative charged surface: 153.438  Volume: 211.875
  Hydrophobic surface: 231.424  Hydrophilic surface: 191.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02307118
NCID-ZINC01671141