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PUBCHEM-ZINC01530216

 MMsINC code: MMs02813252
Type: Neutral
Formula: C11H15NO8
SMILES:   OC(=O)C(NC(=O)CCC(O)=O)CCCC(=O)C(O)=O
InChI:   InChI=1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.24 g/mol  logS: -0.13128  SlogP: -0.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446972  Sterimol/B1: 2.76174  Sterimol/B2: 3.28202  Sterimol/B3: 5.01111
  Sterimol/B4: 6.22818  Sterimol/L: 15.9769 
 
 Surface and Volume Properties
  Accessible surface: 520.697  Positive charged surface: 314.295  Negative charged surface: 206.401  Volume: 245.125
  Hydrophobic surface: 162.099  Hydrophilic surface: 358.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813253
PUBCHEM-ZINC01530216