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


NCID-ZINC04429126

 MMsINC code: MMs02387294
Type: Neutral
Formula: C25H40O4
SMILES:   O1C23C(C4CCC(C(CCC(OC)=O)C)C4(CC12)C)CCC1CC(O)CCC13C
InChI:   InChI=1/C25H40O4/c1-15(5-10-22(27)28-4)18-8-9-19-20-7-6-16-13-17(26)11-12-24(16,3)25(20)21(29-25)14-23(18,19)2/h15-21,26H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,23-,24+,25-/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)=176.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.591 g/mol  logS: -5.84007  SlogP: 4.7268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647674  Sterimol/B1: 2.28055  Sterimol/B2: 3.79977  Sterimol/B3: 3.88207
  Sterimol/B4: 6.43342  Sterimol/L: 20.1914 
 
 Surface and Volume Properties
  Accessible surface: 641.189  Positive charged surface: 494.879  Negative charged surface: 146.31  Volume: 411.375
  Hydrophobic surface: 511.434  Hydrophilic surface: 129.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.