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PUBCHEM-ZINC05767453

 MMsINC code: MMs03380210
Type: Neutral
Formula: C21H30O6
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)\C=C(/CCO)\C)C2(C)C(O)C1)C
InChI:   InChI=1/C21H30O6/c1-13-4-6-20(11-25-18(24)9-14(2)5-7-22)16(8-13)27-17-10-15(23)19(20,3)21(17)12-26-21/h8-9,15-17,22-23H,4-7,10-12H2,1-3H3/b14-9-/t15-,16-,17-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -2.85653  SlogP: 1.8921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20941  Sterimol/B1: 1.969  Sterimol/B2: 4.47917  Sterimol/B3: 4.57159
  Sterimol/B4: 9.54178  Sterimol/L: 14.5414 
 
 Surface and Volume Properties
  Accessible surface: 612.089  Positive charged surface: 418.169  Negative charged surface: 193.919  Volume: 362.5
  Hydrophobic surface: 449.091  Hydrophilic surface: 162.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.