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PUBCHEM-ZINC05763995

 MMsINC code: MMs03377389
Type: Neutral
Formula: C21H30O6
SMILES:   O1C2CC3CC=C(OC)C(=O)C3(C3C(O)C(OC)C(C(CC1=O)C23C)C)C
InChI:   InChI=1/C21H30O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,10-12,14,16-18,23H,6,8-9H2,1-5H3/t10-,11-,12+,14-,16-,17+,18-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -2.29224  SlogP: 2.0955  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183255  Sterimol/B1: 4.13929  Sterimol/B2: 4.66208  Sterimol/B3: 4.96848
  Sterimol/B4: 5.63499  Sterimol/L: 14.0346 
 
 Surface and Volume Properties
  Accessible surface: 556.091  Positive charged surface: 407.563  Negative charged surface: 148.528  Volume: 353.25
  Hydrophobic surface: 385.219  Hydrophilic surface: 170.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.