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PUBCHEM-ZINC02772243

 MMsINC code: MMs02921666
Type: Neutral
Formula: C12H23NO2
SMILES:   O1C(CN(CC1C)C(=O)C(CC)CC)C
InChI:   InChI=1/C12H23NO2/c1-5-11(6-2)12(14)13-7-9(3)15-10(4)8-13/h9-11H,5-8H2,1-4H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -2.04436  SlogP: 2.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227152  Sterimol/B1: 2.49581  Sterimol/B2: 3.60633  Sterimol/B3: 5.209
  Sterimol/B4: 5.68421  Sterimol/L: 11.8053 
 
 Surface and Volume Properties
  Accessible surface: 430.611  Positive charged surface: 318.165  Negative charged surface: 112.446  Volume: 232.375
  Hydrophobic surface: 319.685  Hydrophilic surface: 110.926
 
 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: no related molecules available.