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PUBCHEM-ZINC05997715

 MMsINC code: MMs03481727
Type: Neutral
Formula: C7H6O3
SMILES:   O(C)C1=CC(=O)C(=O)C=C1
InChI:   InChI=1/C7H6O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.122 g/mol  logS: -1.50013  SlogP: 0.2247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221929  Sterimol/B1: 2.37423  Sterimol/B2: 2.37587  Sterimol/B3: 3.85209
  Sterimol/B4: 4.48892  Sterimol/L: 10.2673 
 
 Surface and Volume Properties
  Accessible surface: 300.833  Positive charged surface: 167.73  Negative charged surface: 133.103  Volume: 124.875
  Hydrophobic surface: 195.553  Hydrophilic surface: 105.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.