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PUBCHEM-ZINC03677080

 MMsINC code: MMs03039197
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(N)(C)c1ccc(cc1C)C
InChI:   InChI=1/C11H15NO2/c1-7-4-5-9(8(2)6-7)11(3,12)10(13)14/h4-6H,12H2,1-3H3,(H,13,14)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.32069  SlogP: 1.87344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132614  Sterimol/B1: 3.60471  Sterimol/B2: 3.68921  Sterimol/B3: 3.9056
  Sterimol/B4: 4.50926  Sterimol/L: 11.3684 
 
 Surface and Volume Properties
  Accessible surface: 393.424  Positive charged surface: 237.082  Negative charged surface: 156.342  Volume: 194
  Hydrophobic surface: 261.77  Hydrophilic surface: 131.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03039198
PUBCHEM-ZINC03677080