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CHEMDIV-ZINC00083697

 MMsINC code: MMs00831438
Type: Neutral
Formula: C12H10O5
SMILES:   o1c2c(cc(OC(=O)C)cc2)c(C(O)=O)c1C
InChI:   InChI=1/C12H10O5/c1-6-11(12(14)15)9-5-8(17-7(2)13)3-4-10(9)16-6/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)=45.8941 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: 0.0406916  Sterimol/B1: 2.82446  Sterimol/B2: 3.28779  Sterimol/B3: 4.7381
  Sterimol/B4: 5.12292  Sterimol/L: 13.4336 
 
 Surface and Volume Properties
  Accessible surface: 445.852  Positive charged surface: 234.529  Negative charged surface: 205.456  Volume: 207.75
  Hydrophobic surface: 301.632  Hydrophilic surface: 144.22
 
 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


MMs00831439
CHEMDIV-ZINC00083697