Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC04097720
MMsINC code: MMs03090566
Type:
Neutral
Formula:
C
3
0
H
5
0
O
SMILES:
O=C1CCC2C(CCC3C4(CCC5(C(CC(CC5)(C)C)C4(CCC23C)C)C)C)(C)C1C
InChI:
InChI=1/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
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)=241.939 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 426.729 g/mol
logS: -12.397
SlogP: 8.457
Reactive groups: 0
Topological Properties
Globularity: 0.129645
Sterimol/B1: 2.2095
Sterimol/B2: 3.92133
Sterimol/B3: 5.56045
Sterimol/B4: 5.88486
Sterimol/L: 16.6427
Surface and Volume Properties
Accessible surface: 624.705
Positive charged surface: 438
Negative charged surface: 186.705
Volume: 461.5
Hydrophobic surface: 479.381
Hydrophilic surface: 145.324
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
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: 0
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.