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SIAL-ZINC05274082

 MMsINC code: MMs03927497
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC12C1OC3C=C(CCC3(CO)C2(C)C(O)C1)C
InChI:   InChI=1/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.73022  SlogP: 1.0125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.372117  Sterimol/B1: 3.48483  Sterimol/B2: 3.54032  Sterimol/B3: 4.87799
  Sterimol/B4: 5.36892  Sterimol/L: 11.4682 
 
 Surface and Volume Properties
  Accessible surface: 437.537  Positive charged surface: 309.654  Negative charged surface: 127.883  Volume: 251.625
  Hydrophobic surface: 305.86  Hydrophilic surface: 131.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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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Ions/Tautomers related molecules: no related molecules available.