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PUBCHEM-ZINC00400114

 MMsINC code: MMs02675411
Type: Neutral
Formula: C11H17NO
SMILES:   O(C)c1cc(N(CC)CC)ccc1
InChI:   InChI=1/C11H17NO/c1-4-12(5-2)10-7-6-8-11(9-10)13-3/h6-9H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.01709  SlogP: 2.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862568  Sterimol/B1: 2.25666  Sterimol/B2: 2.82133  Sterimol/B3: 3.78936
  Sterimol/B4: 6.51996  Sterimol/L: 11.9595 
 
 Surface and Volume Properties
  Accessible surface: 412.486  Positive charged surface: 302.701  Negative charged surface: 109.785  Volume: 200.5
  Hydrophobic surface: 342.141  Hydrophilic surface: 70.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.