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PUBCHEM-ZINC06093331

 MMsINC code: MMs03539571
Type: Neutral
Formula: C11H13NO7
SMILES:   O1CC(O)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=101.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.225 g/mol  logS: -1.79008  SlogP: -0.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044057  Sterimol/B1: 2.57272  Sterimol/B2: 3.38409  Sterimol/B3: 3.38863
  Sterimol/B4: 4.81459  Sterimol/L: 14.8022 
 
 Surface and Volume Properties
  Accessible surface: 460.589  Positive charged surface: 259.151  Negative charged surface: 201.439  Volume: 223.625
  Hydrophobic surface: 233.225  Hydrophilic surface: 227.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.