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PUBCHEM-ZINC01998662

 MMsINC code: MMs02841072
Type: Neutral
Formula: C11H17NO
SMILES:   OC(C(NC)CC)c1ccccc1
InChI:   InChI=1/C11H17NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10-13H,3H2,1-2H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.45182  SlogP: 1.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226438  Sterimol/B1: 2.31575  Sterimol/B2: 2.50313  Sterimol/B3: 5.23241
  Sterimol/B4: 6.11781  Sterimol/L: 10.8911 
 
 Surface and Volume Properties
  Accessible surface: 387.38  Positive charged surface: 267.96  Negative charged surface: 119.42  Volume: 195.5
  Hydrophobic surface: 318.992  Hydrophilic surface: 68.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02841073
PUBCHEM-ZINC01998662