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PUBCHEM-ZINC04513763

 MMsINC code: MMs03127046
Type: Neutral
Formula: C12H17NO5
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1ccc(N)cc1
InChI:   InChI=1/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=105.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.27 g/mol  logS: -1.04794  SlogP: -0.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853919  Sterimol/B1: 2.10731  Sterimol/B2: 2.53537  Sterimol/B3: 3.99555
  Sterimol/B4: 6.59447  Sterimol/L: 13.6359 
 
 Surface and Volume Properties
  Accessible surface: 465.218  Positive charged surface: 324.982  Negative charged surface: 140.237  Volume: 229.375
  Hydrophobic surface: 262.056  Hydrophilic surface: 203.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.