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


PUBCHEM-ZINC05434304

 MMsINC code: MMs03268769
Type: Neutral
Formula: C25H36O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)\C=C\CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H36O4/c1-16(27)29-18-10-12-24(2)17(15-18)6-7-19-20-8-9-22(23(28)5-4-14-26)25(20,3)13-11-21(19)24/h4-6,18-22,26H,7-15H2,1-3H3/b5-4+/t18-,19-,20+,21+,22+,24-,25+/m0/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)=123.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -6.08225  SlogP: 4.6147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737037  Sterimol/B1: 3.32442  Sterimol/B2: 4.52336  Sterimol/B3: 5.10652
  Sterimol/B4: 5.15783  Sterimol/L: 20.465 
 
 Surface and Volume Properties
  Accessible surface: 665.382  Positive charged surface: 468.325  Negative charged surface: 197.058  Volume: 406.125
  Hydrophobic surface: 492.753  Hydrophilic surface: 172.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.