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PUBCHEM-ZINC00028214

 MMsINC code: MMs02627136
Type: Tautomer
Formula: C18H26O4
SMILES:   OC=1CC(CC(=O)C=1C(C)C=1C(=O)CC(CC=1O)(C)C)(C)C
InChI:   InChI=1/C18H26O4/c1-10(15-11(19)6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h10,19,21H,6-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.402 g/mol  logS: -3.31914  SlogP: 4.0249  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144649  Sterimol/B1: 2.40988  Sterimol/B2: 2.6157  Sterimol/B3: 5.48787
  Sterimol/B4: 6.07414  Sterimol/L: 14.4733 
 
 Surface and Volume Properties
  Accessible surface: 516.051  Positive charged surface: 333.816  Negative charged surface: 182.235  Volume: 302.375
  Hydrophobic surface: 341.515  Hydrophilic surface: 174.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02627134
PUBCHEM-ZINC00028214