logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05339151

 MMsINC code: MMs02452304
Type: Neutral
Formula: C29H46O6
SMILES:   O(C(=O)C)C1C2C3CCC(C(CCC(OC)=O)C)C3(CCC2C2(C(C1)CC(OC(=O)C)C
C2)C)C
InChI:   InChI=1/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20-,21+,22-,23+,24-,25-,27-,28+,29-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=186.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.681 g/mol  logS: -7.91232  SlogP: 5.7079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534259  Sterimol/B1: 1.969  Sterimol/B2: 3.80308  Sterimol/B3: 4.26782
  Sterimol/B4: 10.1375  Sterimol/L: 23.5503 
 
 Surface and Volume Properties
  Accessible surface: 776.473  Positive charged surface: 555.275  Negative charged surface: 221.198  Volume: 491.75
  Hydrophobic surface: 617.664  Hydrophilic surface: 158.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.