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CHEMBLOCK-ZINC04546062

 MMsINC code: MMs00556048
Type: Neutral
Formula: C9H8O3
SMILES:   o1cccc1\C=C\C=C\C(O)=O
InChI:   InChI=1/C9H8O3/c10-9(11)6-2-1-4-8-5-3-7-12-8/h1-7H,(H,10,11)/b4-1+,6-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.90227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -2.11749  SlogP: 1.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.87455e-08  Sterimol/B1: 2.09708  Sterimol/B2: 2.09832  Sterimol/B3: 3.48058
  Sterimol/B4: 3.64969  Sterimol/L: 14.0477 
 
 Surface and Volume Properties
  Accessible surface: 373.613  Positive charged surface: 178.667  Negative charged surface: 194.946  Volume: 158.875
  Hydrophobic surface: 264.595  Hydrophilic surface: 109.018
 
 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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Ions/Tautomers related molecules


MMs00556049
CHEMBLOCK-ZINC04546062