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PUBCHEM-ZINC06093324

 MMsINC code: MMs03539564
Type: Neutral
Formula: C12H17NO6
SMILES:   O(CCOCCOCCO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H17NO6/c14-5-6-17-7-8-18-9-10-19-12-3-1-11(2-4-12)13(15)16/h1-4,14H,5-10H2

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Potential Energy
Epot(MMFF94)=81.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.269 g/mol  logS: -2.30823  SlogP: 0.9991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918976  Sterimol/B1: 2.5007  Sterimol/B2: 4.02775  Sterimol/B3: 4.83413
  Sterimol/B4: 5.10238  Sterimol/L: 16.1777 
 
 Surface and Volume Properties
  Accessible surface: 549.915  Positive charged surface: 373.586  Negative charged surface: 176.329  Volume: 248.375
  Hydrophobic surface: 400.314  Hydrophilic surface: 149.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.