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ASINEX-ZINC00295824

 MMsINC code: MMs00112074
Type: Neutral
Formula: C13H10O4
SMILES:   O1c2c(C=C(C(O)=O)C1=O)cccc2CC=C
InChI:   InChI=1/C13H10O4/c1-2-4-8-5-3-6-9-7-10(12(14)15)13(16)17-11(8)9/h2-3,5-7H,1,4H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.219 g/mol  logS: -3.93459  SlogP: 1.80207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565487  Sterimol/B1: 2.40357  Sterimol/B2: 2.42252  Sterimol/B3: 3.71345
  Sterimol/B4: 6.73584  Sterimol/L: 13.0922 
 
 Surface and Volume Properties
  Accessible surface: 430.938  Positive charged surface: 239.582  Negative charged surface: 191.356  Volume: 211
  Hydrophobic surface: 240.26  Hydrophilic surface: 190.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00112075
ASINEX-ZINC00295824