Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
FDA-ZINC03831044
MMsINC code: MMs01726938
Type:
Neutral
Formula:
C
2
1
H
2
6
O
2
SMILES:
O(C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C
InChI:
InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,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)=111.528 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 310.437 g/mol
logS: -5.54937
SlogP: 3.91558
Reactive groups: 0
Topological Properties
Globularity: 0.0935246
Sterimol/B1: 2.38386
Sterimol/B2: 4.00311
Sterimol/B3: 4.38015
Sterimol/B4: 4.95049
Sterimol/L: 16.7486
Surface and Volume Properties
Accessible surface: 538.093
Positive charged surface: 372.349
Negative charged surface: 165.744
Volume: 321.25
Hydrophobic surface: 477.291
Hydrophilic surface: 60.802
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.