Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05103696
MMsINC code: MMs02440049
Type:
Ionized
Formula:
C
2
5
H
3
8
O
6
-2
SMILES:
O(C(=O)C)C1CC2CCC3C(CCC(CC(C(=O)[O-])C)(C)C3CCC(=O)[O-])C2(C
C1)C
InChI:
InChI=1/C25H40O6/c1-15(23(29)30)14-24(3)11-10-21-19(20(24)7-8-22(27)28)6-5-17-13-18(31-16(2)26)9-12-25(17,21)4/h15,17-21H,5-14H2,1-4H3,(H,27,28)(H,29,30)/p-2/t15-,17+,18+,19-,20+,21-,24-,25+/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)=95.9336 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 434.573 g/mol
logS: -7.05618
SlogP: 2.4732
Reactive groups: 0
Topological Properties
Globularity: 0.15663
Sterimol/B1: 2.53898
Sterimol/B2: 3.91657
Sterimol/B3: 6.33597
Sterimol/B4: 9.0498
Sterimol/L: 17.3257
Surface and Volume Properties
Accessible surface: 685.235
Positive charged surface: 423.175
Negative charged surface: 262.06
Volume: 436.875
Hydrophobic surface: 429.344
Hydrophilic surface: 255.891
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Acid groups: 4
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:
MMs02440048
NCID-ZINC05103696