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PUBCHEM-ZINC03871175

 MMsINC code: MMs03080257
Type: Neutral
Formula: C11H19NO8
SMILES:   OC(C(NC(=O)C)CCC(=O)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C11H19NO8/c1-5(14)12-6(2-3-7(15)11(19)20)9(17)10(18)8(16)4-13/h6,8-10,13,16-18H,2-4H2,1H3,(H,12,14)(H,19,20)/t6-,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=81.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.272 g/mol  logS: 0.62881  SlogP: -3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663418  Sterimol/B1: 2.13091  Sterimol/B2: 3.26685  Sterimol/B3: 3.45773
  Sterimol/B4: 7.58084  Sterimol/L: 16.621 
 
 Surface and Volume Properties
  Accessible surface: 511.133  Positive charged surface: 329.487  Negative charged surface: 181.646  Volume: 251.625
  Hydrophobic surface: 205.2  Hydrophilic surface: 305.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03080258
PUBCHEM-ZINC03871175