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PUBCHEM-ZINC04095994

 MMsINC code: MMs03089666
Type: Neutral
Formula: C12H16NO7+
SMILES:   O1C(CO)C(O)C(O)C(O)C1[n+]1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.26 g/mol  logS: 0.67219  SlogP: -2.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117701  Sterimol/B1: 2.38889  Sterimol/B2: 3.94244  Sterimol/B3: 5.40997
  Sterimol/B4: 5.84051  Sterimol/L: 14.0512 
 
 Surface and Volume Properties
  Accessible surface: 487.054  Positive charged surface: 341.638  Negative charged surface: 145.416  Volume: 241.75
  Hydrophobic surface: 200.392  Hydrophilic surface: 286.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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


MMs03089667
PUBCHEM-ZINC04095994