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


PUBCHEM-ZINC06036395

 MMsINC code: MMs03506226
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(C(O)=O)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18+,20+,21+,22-,23+,24+,26+,27-/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)=141.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -8.43193  SlogP: 6.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469125  Sterimol/B1: 2.10578  Sterimol/B2: 3.21864  Sterimol/B3: 4.23597
  Sterimol/B4: 6.54372  Sterimol/L: 22.1174 
 
 Surface and Volume Properties
  Accessible surface: 691.454  Positive charged surface: 503.716  Negative charged surface: 187.738  Volume: 440.125
  Hydrophobic surface: 477.417  Hydrophilic surface: 214.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03506227
PUBCHEM-ZINC06036395