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PUBCHEM-ZINC05260464

 MMsINC code: MMs03228665
Type: Neutral
Formula: C11H13NO7
SMILES:   O1CC(O)C(O)C(O)C1Oc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H13NO7/c13-7-5-18-11(10(15)9(7)14)19-8-4-2-1-3-6(8)12(16)17/h1-4,7,9-11,13-15H,5H2/t7-,9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=108.319 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: 0.0901138  Sterimol/B1: 2.96828  Sterimol/B2: 3.13972  Sterimol/B3: 3.96682
  Sterimol/B4: 5.88612  Sterimol/L: 12.8936 
 
 Surface and Volume Properties
  Accessible surface: 451.504  Positive charged surface: 261.318  Negative charged surface: 190.187  Volume: 222.75
  Hydrophobic surface: 244.253  Hydrophilic surface: 207.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.