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PUBCHEM-ZINC03121812

 MMsINC code: MMs02996558
Type: Tautomer
Formula: C13H16O4
SMILES:   O(C)c1cc(ccc1O)C\C(=C(\O)/C)\C(=O)C
InChI:   InChI=1/C13H16O4/c1-8(14)11(9(2)15)6-10-4-5-12(16)13(7-10)17-3/h4-5,7,14,16H,6H2,1-3H3/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -1.6439  SlogP: 2.36427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121325  Sterimol/B1: 2.44295  Sterimol/B2: 4.55803  Sterimol/B3: 4.71113
  Sterimol/B4: 5.22369  Sterimol/L: 11.9453 
 
 Surface and Volume Properties
  Accessible surface: 435.508  Positive charged surface: 287.523  Negative charged surface: 147.984  Volume: 227.875
  Hydrophobic surface: 323.316  Hydrophilic surface: 112.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs02996556
PUBCHEM-ZINC03121812