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ACROSORGANICS-ZINC00156005

 MMsINC code: MMs00005339
Type: Neutral
Formula: C9H8O5
SMILES:   O(CC(O)=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H8O5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.158 g/mol  logS: -1.4005  SlogP: 0.8482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726257  Sterimol/B1: 2.37313  Sterimol/B2: 2.37597  Sterimol/B3: 2.71912
  Sterimol/B4: 4.8835  Sterimol/L: 13.7527 
 
 Surface and Volume Properties
  Accessible surface: 383.192  Positive charged surface: 212.553  Negative charged surface: 170.639  Volume: 167.75
  Hydrophobic surface: 176.632  Hydrophilic surface: 206.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00005340
ACROSORGANICS-ZINC00156005