Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
SIAL-ZINC04545837
MMsINC code: MMs03921944
Type:
Ionized
Formula:
C
2
6
H
4
2
NO
5
-
SMILES:
OC1CC2C(C3CCC(C(CCC(=O)NCC(=O)[O-])C)C13C)CCC1CC(O)CCC12C
InChI:
InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/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)=104.981 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 448.624 g/mol
logS: -6.06997
SlogP: 2.2594
Reactive groups: 0
Topological Properties
Globularity: 0.0803438
Sterimol/B1: 1.97287
Sterimol/B2: 4.09954
Sterimol/B3: 5.05373
Sterimol/B4: 6.73127
Sterimol/L: 21.711
Surface and Volume Properties
Accessible surface: 706.182
Positive charged surface: 493.374
Negative charged surface: 212.808
Volume: 456.125
Hydrophobic surface: 450.499
Hydrophilic surface: 255.683
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 2
Basic groups: 0
Chiral centers: 10
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:
MMs03921943
SIAL-ZINC04545837