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PUBCHEM-ZINC05357251

 MMsINC code: MMs03247415
Type: Ionized
Formula: C11H18NO+
SMILES:   O(C)c1ccc(cc1)CC([NH3+])(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.79168  SlogP: 1.25817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987443  Sterimol/B1: 2.24649  Sterimol/B2: 3.00365  Sterimol/B3: 4.36767
  Sterimol/B4: 4.8379  Sterimol/L: 13.1979 
 
 Surface and Volume Properties
  Accessible surface: 412.109  Positive charged surface: 316.513  Negative charged surface: 95.5953  Volume: 202.25
  Hydrophobic surface: 315.643  Hydrophilic surface: 96.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03247414
PUBCHEM-ZINC05357251