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PUBCHEM-ZINC04550240

 MMsINC code: MMs03132486
Type: Tautomer
Formula: C19H28O6
SMILES:   OC=1CC(CC(=O)C=1C(C(O)CO)C1C(=O)CC(CC1=O)(C)C)(C)C
InChI:   InChI=1/C19H28O6/c1-18(2)5-10(21)15(11(22)6-18)17(14(25)9-20)16-12(23)7-19(3,4)8-13(16)24/h14-15,17,20,23,25H,5-9H2,1-4H3/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.427 g/mol  logS: -2.17174  SlogP: 1.7314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149654  Sterimol/B1: 3.19917  Sterimol/B2: 3.25194  Sterimol/B3: 5.08394
  Sterimol/B4: 6.98056  Sterimol/L: 14.7026 
 
 Surface and Volume Properties
  Accessible surface: 547.223  Positive charged surface: 365.13  Negative charged surface: 182.093  Volume: 331.125
  Hydrophobic surface: 315.663  Hydrophilic surface: 231.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03132485
PUBCHEM-ZINC04550240