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PUBCHEM-ZINC04820568

 MMsINC code: MMs03174964
Type: Neutral
Formula: C12H13NO9
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-4-2-1-3-5(6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8+,9-,10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=122.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.234 g/mol  logS: -1.78592  SlogP: -1.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239228  Sterimol/B1: 3.79205  Sterimol/B2: 4.3818  Sterimol/B3: 4.56105
  Sterimol/B4: 5.08817  Sterimol/L: 12.0353 
 
 Surface and Volume Properties
  Accessible surface: 481.293  Positive charged surface: 263.754  Negative charged surface: 217.539  Volume: 247.875
  Hydrophobic surface: 198.756  Hydrophilic surface: 282.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03174965
PUBCHEM-ZINC04820568