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PUBCHEM-ZINC06091797

 MMsINC code: MMs03537856
Type: Neutral
Formula: C11H8O4
SMILES:   Oc1c2c(cc(O)cc2)ccc1C(O)=O
InChI:   InChI=1/C11H8O4/c12-7-2-4-8-6(5-7)1-3-9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -2.50826  SlogP: 1.9492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0071663  Sterimol/B1: 2.13997  Sterimol/B2: 2.26058  Sterimol/B3: 2.52856
  Sterimol/B4: 5.86658  Sterimol/L: 12.6947 
 
 Surface and Volume Properties
  Accessible surface: 377.717  Positive charged surface: 210.055  Negative charged surface: 156.591  Volume: 178.125
  Hydrophobic surface: 200.367  Hydrophilic surface: 177.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03537857
PUBCHEM-ZINC06091797