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PUBCHEM-ZINC02038006

 MMsINC code: MMs02862351
Type: Ionized
Formula: C10H9O3-
SMILES:   O=C(CC)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H10O3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -2.12877  SlogP: 0.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168156  Sterimol/B1: 2.37665  Sterimol/B2: 2.38146  Sterimol/B3: 3.63533
  Sterimol/B4: 3.9882  Sterimol/L: 12.8931 
 
 Surface and Volume Properties
  Accessible surface: 371.309  Positive charged surface: 188.723  Negative charged surface: 182.586  Volume: 169.625
  Hydrophobic surface: 227.892  Hydrophilic surface: 143.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02862350
PUBCHEM-ZINC02038006