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PUBCHEM-ZINC02008236

 MMsINC code: MMs02847589
Type: Neutral
Formula: C9H8O4
SMILES:   OC(=O)c1c(cccc1C)C(O)=O
InChI:   InChI=1/C9H8O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.7976  SlogP: 1.39142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542318  Sterimol/B1: 2.81525  Sterimol/B2: 2.91886  Sterimol/B3: 4.50194
  Sterimol/B4: 5.32228  Sterimol/L: 10.5289 
 
 Surface and Volume Properties
  Accessible surface: 352.214  Positive charged surface: 193.058  Negative charged surface: 159.156  Volume: 158
  Hydrophobic surface: 190.253  Hydrophilic surface: 161.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02847590
PUBCHEM-ZINC02008236