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PUBCHEM-ZINC06092719

 MMsINC code: MMs03538874
Type: Neutral
Formula: C7H5NO3
SMILES:   OC(=O)c1ccc(N=O)cc1
InChI:   InChI=1/C7H5NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.121 g/mol  logS: -1.81122  SlogP: 1.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.30366e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09881  Sterimol/B3: 2.42774
  Sterimol/B4: 4.88075  Sterimol/L: 10.8913 
 
 Surface and Volume Properties
  Accessible surface: 308.337  Positive charged surface: 130.908  Negative charged surface: 177.429  Volume: 128.375
  Hydrophobic surface: 203.521  Hydrophilic surface: 104.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03538875
PUBCHEM-ZINC06092719