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IBS-ZINC00502178

 MMsINC code: MMs01741748
Type: Neutral
Formula: C10H13NO5
SMILES:   O(C)c1cc(C(O)C)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C10H13NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-6,12H,1-3H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -2.3741  SlogP: 1.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768595  Sterimol/B1: 2.15622  Sterimol/B2: 3.68711  Sterimol/B3: 4.89219
  Sterimol/B4: 6.50675  Sterimol/L: 12.0746 
 
 Surface and Volume Properties
  Accessible surface: 419.785  Positive charged surface: 289.572  Negative charged surface: 130.213  Volume: 202.25
  Hydrophobic surface: 273.576  Hydrophilic surface: 146.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.