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PUBCHEM-ZINC05357251

 MMsINC code: MMs03247414
Type: Neutral
Formula: C11H17NO
SMILES:   O(C)c1ccc(cc1)CC(N)(C)C
InChI:   InChI=1/C11H17NO/c1-11(2,12)8-9-4-6-10(13-3)7-5-9/h4-7H,8,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.81607  SlogP: 1.97497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107458  Sterimol/B1: 2.37696  Sterimol/B2: 3.04656  Sterimol/B3: 4.30837
  Sterimol/B4: 4.82157  Sterimol/L: 12.9637 
 
 Surface and Volume Properties
  Accessible surface: 394.977  Positive charged surface: 284.147  Negative charged surface: 110.829  Volume: 197.75
  Hydrophobic surface: 299.91  Hydrophilic surface: 95.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03247415
PUBCHEM-ZINC05357251