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NCID-ZINC01705275

 MMsINC code: MMs02333882
Type: Neutral
Formula: C7H5NO5
SMILES:   Oc1cncc(C(O)=O)c1C(O)=O
InChI:   InChI=1/C7H5NO5/c9-4-2-8-1-3(6(10)11)5(4)7(12)13/h1-2,9H,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: 0.29641  SlogP: 0.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587476  Sterimol/B1: 2.39982  Sterimol/B2: 2.65643  Sterimol/B3: 3.07459
  Sterimol/B4: 6.68823  Sterimol/L: 9.92151 
 
 Surface and Volume Properties
  Accessible surface: 330.166  Positive charged surface: 212.676  Negative charged surface: 117.49  Volume: 142.875
  Hydrophobic surface: 101.683  Hydrophilic surface: 228.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02333883
NCID-ZINC01705275