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PUBCHEM-ZINC05998213

 MMsINC code: MMs03482237
Type: Neutral
Formula: C11H15NO6
SMILES:   O1C(CO)C(O)C(OC)C1N1C=CC(O)=CC1=O
InChI:   InChI=1/C11H15NO6/c1-17-10-9(16)7(5-13)18-11(10)12-3-2-6(14)4-8(12)15/h2-4,7,9-11,13-14,16H,5H2,1H3/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.242 g/mol  logS: -0.1682  SlogP: -1.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162728  Sterimol/B1: 2.45459  Sterimol/B2: 2.49983  Sterimol/B3: 4.66598
  Sterimol/B4: 8.32274  Sterimol/L: 12.4706 
 
 Surface and Volume Properties
  Accessible surface: 456.653  Positive charged surface: 324.399  Negative charged surface: 132.255  Volume: 224.5
  Hydrophobic surface: 276.115  Hydrophilic surface: 180.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.