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OAKWOOD-ZINC04243145

 MMsINC code: MMs02548712
Type: Tautomer
Formula: C10H10O5
SMILES:   o1cccc1/C(/O)=C(/C(=O)C)\C(OC)=O
InChI:   InChI=1/C10H10O5/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,12H,1-2H3/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.185 g/mol  logS: -2.04638  SlogP: 1.3107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358359  Sterimol/B1: 2.17259  Sterimol/B2: 2.35413  Sterimol/B3: 3.7707
  Sterimol/B4: 6.41605  Sterimol/L: 13.1579 
 
 Surface and Volume Properties
  Accessible surface: 406.11  Positive charged surface: 250.909  Negative charged surface: 155.2  Volume: 187.625
  Hydrophobic surface: 310.38  Hydrophilic surface: 95.73
 
 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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Parent related molecule:


MMs02548711
OAKWOOD-ZINC04243145