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IBS-ZINC04837042

 MMsINC code: MMs01900146
Type: Neutral
Formula: C9H9NO5
SMILES:   O1c2c(OCC1)c(OC)ccc2[N+](=O)[O-]
InChI:   InChI=1/C9H9NO5/c1-13-7-3-2-6(10(11)12)8-9(7)15-5-4-14-8/h2-3H,4-5H2,1H3

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Potential Energy
Epot(MMFF94)=79.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -2.47509  SlogP: 1.3746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439048  Sterimol/B1: 2.87018  Sterimol/B2: 2.96826  Sterimol/B3: 3.4994
  Sterimol/B4: 6.93841  Sterimol/L: 10.9168 
 
 Surface and Volume Properties
  Accessible surface: 387.785  Positive charged surface: 264.211  Negative charged surface: 123.574  Volume: 176.375
  Hydrophobic surface: 289.832  Hydrophilic surface: 97.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.