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OAKWOOD-ZINC04244886

 MMsINC code: MMs02549574
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(Nc1cc(ccc1)C)(C)C
InChI:   InChI=1/C11H15NO2/c1-8-5-4-6-9(7-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.30552  SlogP: 2.27012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115755  Sterimol/B1: 2.24018  Sterimol/B2: 3.47068  Sterimol/B3: 3.76005
  Sterimol/B4: 6.24463  Sterimol/L: 11.7086 
 
 Surface and Volume Properties
  Accessible surface: 398.976  Positive charged surface: 241.962  Negative charged surface: 157.014  Volume: 196.375
  Hydrophobic surface: 270.156  Hydrophilic surface: 128.82
 
 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


MMs02549575
OAKWOOD-ZINC04244886