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APOLLO-ZINC00160506

 MMsINC code: MMs00045859
Type: Neutral
Formula: C8H8O4
SMILES:   O(C)c1cccc(O)c1C(O)=O
InChI:   InChI=1/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.04271  SlogP: 1.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605354  Sterimol/B1: 2.55625  Sterimol/B2: 3.17436  Sterimol/B3: 4.05074
  Sterimol/B4: 5.44779  Sterimol/L: 9.8264 
 
 Surface and Volume Properties
  Accessible surface: 347.653  Positive charged surface: 220.174  Negative charged surface: 127.479  Volume: 149.125
  Hydrophobic surface: 206.753  Hydrophilic surface: 140.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00045860
APOLLO-ZINC00160506