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NCID-ZINC01677685

 MMsINC code: MMs02312651
Type: Neutral
Formula: C9H7NO5
SMILES:   OC(=O)c1cccc([N+](=O)[O-])c1C(=O)C
InChI:   InChI=1/C9H7NO5/c1-5(11)8-6(9(12)13)3-2-4-7(8)10(14)15/h2-4H,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=50.7909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.157 g/mol  logS: -2.45678  SlogP: 1.4956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900077  Sterimol/B1: 2.10622  Sterimol/B2: 2.45756  Sterimol/B3: 4.03796
  Sterimol/B4: 7.50206  Sterimol/L: 10.7965 
 
 Surface and Volume Properties
  Accessible surface: 363.332  Positive charged surface: 166.114  Negative charged surface: 197.218  Volume: 171.375
  Hydrophobic surface: 187.903  Hydrophilic surface: 175.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02312652
NCID-ZINC01677685