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NCID-ZINC01586065

 MMsINC code: MMs02242281
Type: Neutral
Formula: C12H9NO5
SMILES:   Oc1cc2c(nc(C)c(C(O)=O)c2C(O)=O)cc1
InChI:   InChI=1/C12H9NO5/c1-5-9(11(15)16)10(12(17)18)7-4-6(14)2-3-8(7)13-5/h2-4,14H,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.206 g/mol  logS: -1.86366  SlogP: 1.64522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456564  Sterimol/B1: 2.45642  Sterimol/B2: 2.73745  Sterimol/B3: 3.03196
  Sterimol/B4: 7.50732  Sterimol/L: 11.925 
 
 Surface and Volume Properties
  Accessible surface: 430.653  Positive charged surface: 232.091  Negative charged surface: 193.244  Volume: 209.25
  Hydrophobic surface: 200.937  Hydrophilic surface: 229.716
 
 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


MMs02242282
NCID-ZINC01586065