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CHEMSTAR-ZINC00187140

 MMsINC code: MMs01073520
Type: Neutral
Formula: C11H8O5
SMILES:   O1c2cc(OC)ccc2C=C(C(O)=O)C1=O
InChI:   InChI=1/C11H8O5/c1-15-7-3-2-6-4-8(10(12)13)11(14)16-9(6)5-7/h2-5H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.18 g/mol  logS: -2.82681  SlogP: 1.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992664  Sterimol/B1: 2.41355  Sterimol/B2: 2.42943  Sterimol/B3: 3.89692
  Sterimol/B4: 3.95033  Sterimol/L: 14.3241 
 
 Surface and Volume Properties
  Accessible surface: 402.548  Positive charged surface: 242.218  Negative charged surface: 160.33  Volume: 188
  Hydrophobic surface: 239.362  Hydrophilic surface: 163.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01073521
CHEMSTAR-ZINC00187140