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OAKWOOD-ZINC02530985

 MMsINC code: MMs02544850
Type: Neutral
Formula: C9H7NO4
SMILES:   OC(=O)c1ccc(cc1)\C=C\[N+](=O)[O-]
InChI:   InChI=1/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -2.36112  SlogP: 1.6322  Reactive groups: 1
 
 Topological Properties
  Globularity: 9.31825e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 2.47177
  Sterimol/B4: 5.02179  Sterimol/L: 13.2882 
 
 Surface and Volume Properties
  Accessible surface: 372.88  Positive charged surface: 164.993  Negative charged surface: 207.887  Volume: 166.125
  Hydrophobic surface: 189.422  Hydrophilic surface: 183.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02544851
OAKWOOD-ZINC02530985