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PUBCHEM-ZINC05796233

 MMsINC code: MMs03389928
Type: Neutral
Formula: C13H23NO2
SMILES:   O(C(=O)CC1C2N(CCC1)CCCC2)CC
InChI:   InChI=1/C13H23NO2/c1-2-16-13(15)10-11-6-5-9-14-8-4-3-7-12(11)14/h11-12H,2-10H2,1H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=19.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.332 g/mol  logS: -1.48859  SlogP: 2.2041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057065  Sterimol/B1: 2.7493  Sterimol/B2: 3.22712  Sterimol/B3: 3.97254
  Sterimol/B4: 5.91672  Sterimol/L: 14.7898 
 
 Surface and Volume Properties
  Accessible surface: 466.588  Positive charged surface: 379.656  Negative charged surface: 86.9323  Volume: 241
  Hydrophobic surface: 410.859  Hydrophilic surface: 55.729
 
 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


MMs03389929
PUBCHEM-ZINC05796233