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ALFAAESAR-ZINC00156297

 MMsINC code: MMs00020094
Type: Neutral
Formula: C9H7NO5
SMILES:   O1c2cc(C(=O)C)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C9H7NO5/c1-5(11)6-2-8-9(15-4-14-8)3-7(6)10(12)13/h2-3H,4H2,1H3

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Potential Energy
Epot(MMFF94)=59.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.157 g/mol  logS: -2.44248  SlogP: 1.5261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059528  Sterimol/B1: 2.21186  Sterimol/B2: 2.86258  Sterimol/B3: 3.98147
  Sterimol/B4: 5.89141  Sterimol/L: 11.7416 
 
 Surface and Volume Properties
  Accessible surface: 364.489  Positive charged surface: 187.518  Negative charged surface: 176.971  Volume: 168.75
  Hydrophobic surface: 210.427  Hydrophilic surface: 154.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.