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PUBCHEM-ZINC05377234

MMsINC code: MMs03250698

Type: Neutral
Formula: C11H15NO2
SMILES:   O(C(=O)C(CN)(C)c1ccccc1)C
InChI:   InChI=1/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,8,12H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.59577  SlogP: 1.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244067  Sterimol/B1: 2.11946  Sterimol/B2: 4.05961  Sterimol/B3: 4.63549
  Sterimol/B4: 5.53262  Sterimol/L: 12.1832 
 
 Surface and Volume Properties
  Accessible surface: 400.634  Positive charged surface: 288.037  Negative charged surface: 112.597  Volume: 197.375
  Hydrophobic surface: 318.322  Hydrophilic surface: 82.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.