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PUBCHEM-ZINC06095280

 MMsINC code: MMs03541341
Type: Ionized
Formula: C9H9O3-
SMILES:   OCc1ccccc1CC(=O)[O-]
InChI:   InChI=1/C9H10O3/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -1.44722  SlogP: -0.26233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116862  Sterimol/B1: 2.76502  Sterimol/B2: 3.20911  Sterimol/B3: 3.73088
  Sterimol/B4: 5.48567  Sterimol/L: 9.66705 
 
 Surface and Volume Properties
  Accessible surface: 338.458  Positive charged surface: 181.835  Negative charged surface: 156.624  Volume: 156.75
  Hydrophobic surface: 207.436  Hydrophilic surface: 131.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03541340
PUBCHEM-ZINC06095280