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PUBCHEM-ZINC01841967

 MMsINC code: MMs02821997
Type: Neutral
Formula: C12H10O5
SMILES:   o1c2c(cc1C)c(C(O)=O)c(OC(=O)C)cc2
InChI:   InChI=1/C12H10O5/c1-6-5-8-9(16-6)3-4-10(17-7(2)13)11(8)12(14)15/h3-5H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.207 g/mol  logS: -3.46652  SlogP: 2.36472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499434  Sterimol/B1: 2.95511  Sterimol/B2: 3.53041  Sterimol/B3: 4.2966
  Sterimol/B4: 5.19199  Sterimol/L: 13.5378 
 
 Surface and Volume Properties
  Accessible surface: 441.045  Positive charged surface: 237.396  Negative charged surface: 198.085  Volume: 206.875
  Hydrophobic surface: 315.032  Hydrophilic surface: 126.013
 
 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


MMs02821998
PUBCHEM-ZINC01841967