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PUBCHEM-ZINC04502155

 MMsINC code: MMs03126381
Type: Neutral
Formula: C11H17NO2
SMILES:   OC(=O)C12NCC3(C(C1)CCC23C)C
InChI:   InChI=1/C11H17NO2/c1-9-6-12-11(8(13)14)5-7(9)3-4-10(9,11)2/h7,12H,3-6H2,1-2H3,(H,13,14)/t7-,9+,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=84.8041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.35113  SlogP: 1.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.523147  Sterimol/B1: 2.29216  Sterimol/B2: 2.34185  Sterimol/B3: 5.47451
  Sterimol/B4: 5.9593  Sterimol/L: 10.5465 
 
 Surface and Volume Properties
  Accessible surface: 366.348  Positive charged surface: 257.161  Negative charged surface: 109.187  Volume: 194.125
  Hydrophobic surface: 231.343  Hydrophilic surface: 135.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.