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PUBCHEM-ZINC00381741

 MMsINC code: MMs02667745
Type: Neutral
Formula: C11H8O4
SMILES:   O1c2c(cccc2C)C(=O)C=C1C(O)=O
InChI:   InChI=1/C11H8O4/c1-6-3-2-4-7-8(12)5-9(11(13)14)15-10(6)7/h2-5H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -2.9369  SlogP: 1.53862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0113193  Sterimol/B1: 1.99655  Sterimol/B2: 2.09754  Sterimol/B3: 2.51213
  Sterimol/B4: 7.6445  Sterimol/L: 11.5407 
 
 Surface and Volume Properties
  Accessible surface: 383.056  Positive charged surface: 205.784  Negative charged surface: 177.273  Volume: 181
  Hydrophobic surface: 242.09  Hydrophilic surface: 140.966
 
 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


MMs02667746
PUBCHEM-ZINC00381741