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NCID-ZINC05648844

 MMsINC code: MMs02483161
Type: Neutral
Formula: C20H28O6
SMILES:   O1CC12C1OC3C=C(CCC3(C=O)C2(C)C(O)C1OC1OCCCC1)C
InChI:   InChI=1/C20H28O6/c1-12-6-7-19(10-21)13(9-12)25-17-15(26-14-5-3-4-8-23-14)16(22)18(19,2)20(17)11-24-20/h9-10,13-17,22H,3-8,11H2,1-2H3/t13-,14-,15+,16-,17+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -2.36385  SlogP: 1.7408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153446  Sterimol/B1: 2.52515  Sterimol/B2: 3.76372  Sterimol/B3: 3.93082
  Sterimol/B4: 9.0465  Sterimol/L: 13.8864 
 
 Surface and Volume Properties
  Accessible surface: 534.573  Positive charged surface: 383.181  Negative charged surface: 151.393  Volume: 341.875
  Hydrophobic surface: 422.653  Hydrophilic surface: 111.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.