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


NCID-ZINC05822399

 MMsINC code: MMs02502345
Type: Neutral
Formula: C30H42O4
SMILES:   O=C1CCC2(C(CC(C3=C2C(=O)CC2(C3CCC2C(CCC(C(C(O)=O)C)=C)C)C)=C
)C1C)C
InChI:   InChI=1/C30H42O4/c1-16(19(4)28(33)34)8-9-17(2)21-10-11-22-26-18(3)14-23-20(5)24(31)12-13-29(23,6)27(26)25(32)15-30(21,22)7/h17,19-23H,1,3,8-15H2,2,4-7H3,(H,33,34)/t17-,19+,20-,21+,22+,23+,29+,30-/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)=186.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.662 g/mol  logS: -7.5071  SlogP: 6.5629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727096  Sterimol/B1: 3.89139  Sterimol/B2: 4.65998  Sterimol/B3: 5.12265
  Sterimol/B4: 5.33414  Sterimol/L: 19.9091 
 
 Surface and Volume Properties
  Accessible surface: 721.398  Positive charged surface: 454.177  Negative charged surface: 267.22  Volume: 472.875
  Hydrophobic surface: 441.012  Hydrophilic surface: 280.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02502346
NCID-ZINC05822399