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TOSLAB-ZINC04478065

 MMsINC code: MMs03948815
Type: Neutral
Formula: C21H32O6
SMILES:   O1C23OC(CCC2C2(C(C(CCC2)(C)C)C(OC(=O)C)C3)C)C1C(OC)=O
InChI:   InChI=1/C21H32O6/c1-12(22)25-14-11-21-15(20(4)10-6-9-19(2,3)17(14)20)8-7-13(26-21)16(27-21)18(23)24-5/h13-17H,6-11H2,1-5H3/t13-,14+,15+,16+,17+,20-,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.481 g/mol  logS: -5.47823  SlogP: 3.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239575  Sterimol/B1: 2.12632  Sterimol/B2: 3.63153  Sterimol/B3: 4.78799
  Sterimol/B4: 9.70595  Sterimol/L: 14.501 
 
 Surface and Volume Properties
  Accessible surface: 590.425  Positive charged surface: 421.17  Negative charged surface: 169.256  Volume: 362.5
  Hydrophobic surface: 460.436  Hydrophilic surface: 129.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.