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PUBCHEM-ZINC06032174

 MMsINC code: MMs03504860
Type: Neutral
Formula: C11H15NO6
SMILES:   O1C2C(OC1(C(=O)N)C)C=C(CC2O)C(OC)=O
InChI:   InChI=1/C11H15NO6/c1-11(10(12)15)17-7-4-5(9(14)16-2)3-6(13)8(7)18-11/h4,6-8,13H,3H2,1-2H3,(H2,12,15)/t6-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=78.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.242 g/mol  logS: -1.43819  SlogP: -1.1641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087884  Sterimol/B1: 2.12662  Sterimol/B2: 3.42676  Sterimol/B3: 4.82299
  Sterimol/B4: 5.49087  Sterimol/L: 14.563 
 
 Surface and Volume Properties
  Accessible surface: 461.568  Positive charged surface: 320.15  Negative charged surface: 141.418  Volume: 223.25
  Hydrophobic surface: 222.607  Hydrophilic surface: 238.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.