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APOLLO-ZINC00108349

 MMsINC code: MMs00042813
Type: Neutral
Formula: C9H8O4
SMILES:   o1cc(c2c1CCCC2=O)C(O)=O
InChI:   InChI=1/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.67832  SlogP: 1.49677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512813  Sterimol/B1: 2.21722  Sterimol/B2: 2.83428  Sterimol/B3: 3.01894
  Sterimol/B4: 5.78974  Sterimol/L: 11.1866 
 
 Surface and Volume Properties
  Accessible surface: 343.039  Positive charged surface: 200.199  Negative charged surface: 142.84  Volume: 156.125
  Hydrophobic surface: 205.732  Hydrophilic surface: 137.307
 
 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


MMs00042814
APOLLO-ZINC00108349