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CHEMBRIDGE-ZINC02569863

 MMsINC code: MMs00712378
Type: Ionized
Formula: C16H15O3-
SMILES:   O(CCC)c1ccc(cc1)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H16O3/c1-2-11-19-15-9-7-13(8-10-15)12-3-5-14(6-4-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.293 g/mol  logS: -4.62047  SlogP: 2.5059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233264  Sterimol/B1: 2.54891  Sterimol/B2: 2.95054  Sterimol/B3: 3.06039
  Sterimol/B4: 4.63041  Sterimol/L: 18.289 
 
 Surface and Volume Properties
  Accessible surface: 513.015  Positive charged surface: 287.404  Negative charged surface: 220.671  Volume: 259.375
  Hydrophobic surface: 397.016  Hydrophilic surface: 115.999
 
 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:


MMs00712377
CHEMBRIDGE-ZINC02569863