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PUBCHEM-ZINC02011287

MMsINC code: MMs02849385

Type: Neutral
Formula: C12H17NO
SMILES:   OC(CNC)c1ccc(cc1)C1CC1
InChI:   InChI=1/C12H17NO/c1-13-8-12(14)11-6-4-10(5-7-11)9-2-3-9/h4-7,9,12-14H,2-3,8H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -2.32516  SlogP: 1.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932086  Sterimol/B1: 2.36666  Sterimol/B2: 2.6494  Sterimol/B3: 4.5261
  Sterimol/B4: 5.00726  Sterimol/L: 14.4999 
 
 Surface and Volume Properties
  Accessible surface: 432.793  Positive charged surface: 301.959  Negative charged surface: 130.833  Volume: 210.625
  Hydrophobic surface: 324.741  Hydrophilic surface: 108.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02849386
PUBCHEM-ZINC02011287