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PUBCHEM-ZINC04654775

 MMsINC code: MMs03147368
Type: Ionized
Formula: C13H15O4-
SMILES:   Oc1ccc(cc1CC=C(C)C)C(O)C(=O)[O-]
InChI:   InChI=1/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.259 g/mol  logS: -2.8692  SlogP: 0.77967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941923  Sterimol/B1: 2.9996  Sterimol/B2: 3.97262  Sterimol/B3: 4.03936
  Sterimol/B4: 5.01108  Sterimol/L: 13.3039 
 
 Surface and Volume Properties
  Accessible surface: 451.718  Positive charged surface: 254.229  Negative charged surface: 197.489  Volume: 229
  Hydrophobic surface: 298.894  Hydrophilic surface: 152.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03147367
PUBCHEM-ZINC04654775