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OAKWOOD-ZINC04312908

 MMsINC code: MMs02553198
Type: Neutral
Formula: C10H6O5
SMILES:   o1c(ccc1C(O)=O)-c1oc(cc1)C=O
InChI:   InChI=1/C10H6O5/c11-5-6-1-2-7(14-6)8-3-4-9(15-8)10(12)13/h1-5H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.153 g/mol  logS: -3.22751  SlogP: 2.0503  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.60872e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09846  Sterimol/B3: 2.45533
  Sterimol/B4: 5.31223  Sterimol/L: 13.5126 
 
 Surface and Volume Properties
  Accessible surface: 398.823  Positive charged surface: 212.531  Negative charged surface: 186.292  Volume: 172.75
  Hydrophobic surface: 214.785  Hydrophilic surface: 184.038
 
 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


MMs02553199
OAKWOOD-ZINC04312908