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PUBCHEM-ZINC05114082

 MMsINC code: MMs03202165
Type: Tautomer
Formula: C11H17NO2
SMILES:   OC1=CCC2C(CCCC(N)C2)C1=O
InChI:   InChI=1/C11H17NO2/c12-8-2-1-3-9-7(6-8)4-5-10(13)11(9)14/h5,7-9,13H,1-4,6,12H2/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=47.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -0.61264  SlogP: 1.5348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938413  Sterimol/B1: 2.43439  Sterimol/B2: 2.82043  Sterimol/B3: 3.03546
  Sterimol/B4: 5.71104  Sterimol/L: 11.7677 
 
 Surface and Volume Properties
  Accessible surface: 381.927  Positive charged surface: 277.632  Negative charged surface: 104.295  Volume: 193.375
  Hydrophobic surface: 226.244  Hydrophilic surface: 155.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03202164
PUBCHEM-ZINC05114082