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CHEMDIV-ZINC00251644

 MMsINC code: MMs00846379
Type: Neutral
Formula: C8H7NO5
SMILES:   O(C(OC)=O)c1cc(cnc1)C(O)=O
InChI:   InChI=1/C8H7NO5/c1-13-8(12)14-6-2-5(7(10)11)3-9-4-6/h2-4H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -0.51912  SlogP: 0.925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369775  Sterimol/B1: 2.43692  Sterimol/B2: 3.156  Sterimol/B3: 3.42266
  Sterimol/B4: 5.01601  Sterimol/L: 13.1127 
 
 Surface and Volume Properties
  Accessible surface: 379.018  Positive charged surface: 265.679  Negative charged surface: 113.339  Volume: 163.625
  Hydrophobic surface: 209.498  Hydrophilic surface: 169.52
 
 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


MMs00846380
CHEMDIV-ZINC00251644