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MDPI-ZINC03845031

 MMsINC code: MMs02178306
Type: Neutral
Formula: C16H24N2O8
SMILES:   O(C(OCC)c1cc(C(OCC)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-])CC
InChI:   InChI=1/C16H24N2O8/c1-5-23-15(24-6-2)11-9-12(16(25-7-3)26-8-4)14(18(21)22)10-13(11)17(19)20/h9-10,15-16H,5-8H2,1-4H3

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Potential Energy
Epot(MMFF94)=106.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.374 g/mol  logS: -4.55332  SlogP: 3.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146493  Sterimol/B1: 2.44354  Sterimol/B2: 4.93387  Sterimol/B3: 5.73201
  Sterimol/B4: 6.63822  Sterimol/L: 15.0723 
 
 Surface and Volume Properties
  Accessible surface: 633.601  Positive charged surface: 382.633  Negative charged surface: 250.968  Volume: 333.25
  Hydrophobic surface: 406.696  Hydrophilic surface: 226.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.