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PUBCHEM-ZINC06523787

 MMsINC code: MMs03781839
Type: Tautomer
Formula: C11H15NO5
SMILES:   O1C(CO)C(O)CC1C=1C=C(C)C(=O)NC=1O
InChI:   InChI=1/C11H15NO5/c1-5-2-6(11(16)12-10(5)15)8-3-7(14)9(4-13)17-8/h2,7-9,13-14H,3-4H2,1H3,(H2,12,15,16)/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.243 g/mol  logS: -0.76834  SlogP: -0.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144264  Sterimol/B1: 2.2195  Sterimol/B2: 2.99406  Sterimol/B3: 4.15854
  Sterimol/B4: 7.03193  Sterimol/L: 12.2819 
 
 Surface and Volume Properties
  Accessible surface: 440.758  Positive charged surface: 310.595  Negative charged surface: 130.163  Volume: 214.875
  Hydrophobic surface: 227.633  Hydrophilic surface: 213.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03781838
PUBCHEM-ZINC06523787