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ALFAAESAR-ZINC01610714

 MMsINC code: MMs00021505
Type: Neutral
Formula: C7H5NO5
SMILES:   Oc1cccc(C(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C7H5NO5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -1.78256  SlogP: 0.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396698  Sterimol/B1: 2.53129  Sterimol/B2: 2.77604  Sterimol/B3: 2.9518
  Sterimol/B4: 6.56333  Sterimol/L: 9.79408 
 
 Surface and Volume Properties
  Accessible surface: 333.177  Positive charged surface: 151.381  Negative charged surface: 181.797  Volume: 142.5
  Hydrophobic surface: 129.486  Hydrophilic surface: 203.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00021506
ALFAAESAR-ZINC01610714