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KEYORGANICS-ZINC01392564

 MMsINC code: MMs02100758
Type: Neutral
Formula: C8H6O3
SMILES:   O1C(=Cc2occc2C1=O)C
InChI:   InChI=1/C8H6O3/c1-5-4-7-6(2-3-10-7)8(9)11-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.133 g/mol  logS: -2.53952  SlogP: 1.8108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165512  Sterimol/B1: 2.09787  Sterimol/B2: 2.51197  Sterimol/B3: 3.33334
  Sterimol/B4: 4.62154  Sterimol/L: 10.3614 
 
 Surface and Volume Properties
  Accessible surface: 317.346  Positive charged surface: 151.249  Negative charged surface: 166.097  Volume: 134.625
  Hydrophobic surface: 241.841  Hydrophilic surface: 75.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.