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FDA-ZINC03831304

 MMsINC code: MMs01727220
Type: Neutral
Formula: C12H17NO
SMILES:   O1CCN(C)C(C)C1c1ccccc1
InChI:   InChI=1/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.87502  SlogP: 2.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198259  Sterimol/B1: 2.68159  Sterimol/B2: 2.72829  Sterimol/B3: 4.95356
  Sterimol/B4: 5.38063  Sterimol/L: 12.2483 
 
 Surface and Volume Properties
  Accessible surface: 399.512  Positive charged surface: 294.965  Negative charged surface: 104.547  Volume: 204.875
  Hydrophobic surface: 372.241  Hydrophilic surface: 27.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01727221
FDA-ZINC03831304