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PUBCHEM-ZINC06066831

 MMsINC code: MMs03519744
Type: Neutral
Formula: C20H30O6
SMILES:   O1C(CC2(C3CCC=C(C)C3(C)C(=O)C(O)C2C)C)C2(OC2)C(O)C1O
InChI:   InChI=1/C20H30O6/c1-10-6-5-7-12-18(3,11(2)14(21)15(22)19(10,12)4)8-13-20(9-25-20)16(23)17(24)26-13/h6,11-14,16-17,21,23-24H,5,7-9H2,1-4H3/t11-,12+,13+,14-,16+,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.454 g/mol  logS: -2.85389  SlogP: 1.1722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211823  Sterimol/B1: 2.65214  Sterimol/B2: 3.16158  Sterimol/B3: 6.3724
  Sterimol/B4: 6.72458  Sterimol/L: 14.7233 
 
 Surface and Volume Properties
  Accessible surface: 556.336  Positive charged surface: 363.394  Negative charged surface: 192.943  Volume: 346.125
  Hydrophobic surface: 336.394  Hydrophilic surface: 219.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.