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MAYBRIDGE-ZINC00163119

 MMsINC code: MMs02144538
Type: Ionized
Formula: C13H15O5-
SMILES:   O(C)c1cc(C)c(OC)cc1C(=O)CCC(=O)[O-]
InChI:   InChI=1/C13H16O5/c1-8-6-12(18-3)9(7-11(8)17-2)10(14)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.258 g/mol  logS: -1.97115  SlogP: 0.72502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703515  Sterimol/B1: 2.94232  Sterimol/B2: 4.27584  Sterimol/B3: 5.64572
  Sterimol/B4: 5.93655  Sterimol/L: 13.9996 
 
 Surface and Volume Properties
  Accessible surface: 492.709  Positive charged surface: 339.527  Negative charged surface: 153.182  Volume: 239.625
  Hydrophobic surface: 359.849  Hydrophilic surface: 132.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02144537
MAYBRIDGE-ZINC00163119