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PUBCHEM-ZINC06505637

 MMsINC code: MMs03774750
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.708 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: 0.146891  Sterimol/B1: 2.54592  Sterimol/B2: 3.48256  Sterimol/B3: 3.97912
  Sterimol/B4: 6.94341  Sterimol/L: 12.6543 
 
 Surface and Volume Properties
  Accessible surface: 457.445  Positive charged surface: 322.567  Negative charged surface: 134.878  Volume: 241
  Hydrophobic surface: 181.32  Hydrophilic surface: 276.125
 
 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


MMs03774751
PUBCHEM-ZINC06505637