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ACROSORGANICS-ZINC00067688

 MMsINC code: MMs00003703
Type: Neutral
Formula: C10H6O4
SMILES:   O1c2c(C=C(C(O)=O)C1=O)cccc2
InChI:   InChI=1/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.154 g/mol  logS: -2.77643  SlogP: 1.0736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00552236  Sterimol/B1: 2.26466  Sterimol/B2: 2.40204  Sterimol/B3: 3.03712
  Sterimol/B4: 4.81534  Sterimol/L: 12.0583 
 
 Surface and Volume Properties
  Accessible surface: 360.765  Positive charged surface: 182.668  Negative charged surface: 178.097  Volume: 162.125
  Hydrophobic surface: 206.403  Hydrophilic surface: 154.362
 
 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


MMs00003704
ACROSORGANICS-ZINC00067688