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PUBCHEM-ZINC06403891

 MMsINC code: MMs03708507
Type: Neutral
Formula: C16H28N2O4
SMILES:   O(C)C1CCC(N=NC2CCC(OCC)CC2)CC1C(O)=O
InChI:   InChI=1/C16H28N2O4/c1-3-22-13-7-4-11(5-8-13)17-18-12-6-9-15(21-2)14(10-12)16(19)20/h11-15H,3-10H2,1-2H3,(H,19,20)/b18-17+/t11-,12-,13-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=37.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.41 g/mol  logS: -1.70484  SlogP: 3.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040186  Sterimol/B1: 3.51231  Sterimol/B2: 4.03022  Sterimol/B3: 4.7293
  Sterimol/B4: 4.87516  Sterimol/L: 18.757 
 
 Surface and Volume Properties
  Accessible surface: 607.549  Positive charged surface: 486.118  Negative charged surface: 121.431  Volume: 314
  Hydrophobic surface: 487.579  Hydrophilic surface: 119.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs03708508
PUBCHEM-ZINC06403891