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NCID-ZINC01700531

 MMsINC code: MMs02330279
Type: Tautomer
Formula: C11H8O4
SMILES:   o1cccc1C(=O)\C=C(\O)/c1occc1
InChI:   InChI=1/C11H8O4/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-7,12H/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -3.14073  SlogP: 2.6544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357511  Sterimol/B1: 2.66809  Sterimol/B2: 2.86713  Sterimol/B3: 3.14567
  Sterimol/B4: 5.90929  Sterimol/L: 12.7242 
 
 Surface and Volume Properties
  Accessible surface: 401.052  Positive charged surface: 199.467  Negative charged surface: 201.585  Volume: 185.5
  Hydrophobic surface: 321.606  Hydrophilic surface: 79.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02330277
NCID-ZINC01700531