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PUBCHEM-ZINC04489455

 MMsINC code: MMs03125718
Type: Neutral
Formula: C12H17NO6
SMILES:   O1C(CN(CC2OCCO2)C)=C(O)C(=O)C=C1CO
InChI:   InChI=1/C12H17NO6/c1-13(6-11-17-2-3-18-11)5-10-12(16)9(15)4-8(7-14)19-10/h4,11,14,16H,2-3,5-7H2,1H3

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Potential Energy
Epot(MMFF94)=84.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.269 g/mol  logS: -1.23882  SlogP: -0.4638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166074  Sterimol/B1: 2.94359  Sterimol/B2: 3.33334  Sterimol/B3: 5.06876
  Sterimol/B4: 6.25832  Sterimol/L: 12.539 
 
 Surface and Volume Properties
  Accessible surface: 489.884  Positive charged surface: 376.801  Negative charged surface: 113.083  Volume: 243.375
  Hydrophobic surface: 312.252  Hydrophilic surface: 177.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03125719
PUBCHEM-ZINC04489455