Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC05434394
MMsINC code: MMs03268867
Type:
Neutral
Formula:
C
2
1
H
3
0
O
2
SMILES:
O=C1CC2CCC3C4CCC(C(=O)C)C4(C=CC3C2(CC1)C)C
InChI:
InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
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)=129.52 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 314.469 g/mol
logS: -4.93382
SlogP: 4.5794
Reactive groups: 0
Topological Properties
Globularity: 0.17345
Sterimol/B1: 2.36946
Sterimol/B2: 3.50842
Sterimol/B3: 4.35062
Sterimol/B4: 6.36496
Sterimol/L: 14.1584
Surface and Volume Properties
Accessible surface: 508.117
Positive charged surface: 341.559
Negative charged surface: 166.557
Volume: 324.75
Hydrophobic surface: 398.939
Hydrophilic surface: 109.178
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
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.