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ALFAAESAR-ZINC00295034

 MMsINC code: MMs00020754
Type: Neutral
Formula: C7H7NO4
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1O
InChI:   InChI=1/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.136 g/mol  logS: -1.86354  SlogP: 1.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202429  Sterimol/B1: 2.33001  Sterimol/B2: 2.41494  Sterimol/B3: 3.38006
  Sterimol/B4: 4.86326  Sterimol/L: 11.534 
 
 Surface and Volume Properties
  Accessible surface: 339.673  Positive charged surface: 189.405  Negative charged surface: 150.268  Volume: 142.125
  Hydrophobic surface: 200.516  Hydrophilic surface: 139.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.