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PUBCHEM-ZINC05875694

 MMsINC code: MMs03425677
Type: Neutral
Formula: C11H7NO4
SMILES:   OC(=O)c1c2c(ncc1C(O)=O)cccc2
InChI:   InChI=1/C11H7NO4/c13-10(14)7-5-12-8-4-2-1-3-6(8)9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.18 g/mol  logS: -1.91222  SlogP: 1.6312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224096  Sterimol/B1: 2.78276  Sterimol/B2: 2.95183  Sterimol/B3: 3.86782
  Sterimol/B4: 5.14759  Sterimol/L: 12.076 
 
 Surface and Volume Properties
  Accessible surface: 386.28  Positive charged surface: 211.32  Negative charged surface: 169.425  Volume: 183.25
  Hydrophobic surface: 199.851  Hydrophilic surface: 186.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03425678
PUBCHEM-ZINC05875694