Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
MDPI-ZINC03850237
MMsINC code: MMs02182696
Type:
Ionized
Formula:
C
2
6
H
3
7
O
6
-
SMILES:
O1CCOC12CC1CC(=O)C3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)CC3C1(CC2
)C
InChI:
InChI=1/C26H38O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-19,23H,4-14H2,1-3H3,(H,29,30)/p-1/t15-,16+,17+,18-,19-,23+,24-,25+/m0/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)=114.989 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 445.576 g/mol
logS: -5.03374
SlogP: 2.9126
Reactive groups: 0
Topological Properties
Globularity: 0.0790114
Sterimol/B1: 3.49121
Sterimol/B2: 3.545
Sterimol/B3: 4.46031
Sterimol/B4: 6.79595
Sterimol/L: 19.4956
Surface and Volume Properties
Accessible surface: 666.754
Positive charged surface: 477.705
Negative charged surface: 189.049
Volume: 434.375
Hydrophobic surface: 479.959
Hydrophilic surface: 186.795
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Acid groups: 2
Basic groups: 0
Chiral centers: 8
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:
Parent related molecule:
MMs02182695
MDPI-ZINC03850237