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PUBCHEM-ZINC02006824

 MMsINC code: MMs02846815
Type: Neutral
Formula: C16H34N2O4+2
SMILES:   O1C(OCC1C[N+](C)(C)C)(CCC(OCC[N+](C)(C)C)=O)C
InChI:   InChI=1/C16H34N2O4/c1-16(21-13-14(22-16)12-18(5,6)7)9-8-15(19)20-11-10-17(2,3)4/h14H,8-13H2,1-7H3/q+2/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=112.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.458 g/mol  logS: -0.43471  SlogP: 0.8538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604439  Sterimol/B1: 2.21201  Sterimol/B2: 2.38442  Sterimol/B3: 5.20578
  Sterimol/B4: 5.54841  Sterimol/L: 18.6497 
 
 Surface and Volume Properties
  Accessible surface: 608.699  Positive charged surface: 557.26  Negative charged surface: 51.4397  Volume: 337.125
  Hydrophobic surface: 450.054  Hydrophilic surface: 158.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.