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OAKWOOD-ZINC04290726

 MMsINC code: MMs02551356
Type: Neutral
Formula: C9H7NO6
SMILES:   OC(=O)c1ccc([N+](=O)[O-])cc1CC(O)=O
InChI:   InChI=1/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.156 g/mol  logS: -2.17538  SlogP: 0.92007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803345  Sterimol/B1: 3.08852  Sterimol/B2: 3.14259  Sterimol/B3: 3.83327
  Sterimol/B4: 5.09096  Sterimol/L: 11.4596 
 
 Surface and Volume Properties
  Accessible surface: 384.492  Positive charged surface: 181.689  Negative charged surface: 202.803  Volume: 177.375
  Hydrophobic surface: 136.928  Hydrophilic surface: 247.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02551357
OAKWOOD-ZINC04290726