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NCID-ZINC01700536

 MMsINC code: MMs02330281
Type: Neutral
Formula: C9H8O4
SMILES:   OC(=O)c1cc(ccc1)CC(O)=O
InChI:   InChI=1/C9H8O4/c10-8(11)5-6-2-1-3-7(4-6)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)=27.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.38515  SlogP: 1.01187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746457  Sterimol/B1: 2.53025  Sterimol/B2: 3.02555  Sterimol/B3: 3.19026
  Sterimol/B4: 6.16191  Sterimol/L: 11.8453 
 
 Surface and Volume Properties
  Accessible surface: 365.37  Positive charged surface: 209.917  Negative charged surface: 155.454  Volume: 160.625
  Hydrophobic surface: 172.616  Hydrophilic surface: 192.754
 
 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


MMs02330282
NCID-ZINC01700536