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PUBCHEM-ZINC06535005

 MMsINC code: MMs03786283
Type: Neutral
Formula: C12H15NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=105.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.251 g/mol  logS: -1.58754  SlogP: -1.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165981  Sterimol/B1: 2.34832  Sterimol/B2: 4.86927  Sterimol/B3: 5.37968
  Sterimol/B4: 5.7532  Sterimol/L: 13.7799 
 
 Surface and Volume Properties
  Accessible surface: 490.737  Positive charged surface: 297.07  Negative charged surface: 193.668  Volume: 247
  Hydrophobic surface: 233.279  Hydrophilic surface: 257.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.