Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC04983344
MMsINC code: MMs02423708
Type:
Ionized
Formula:
C
2
2
H
2
3
O
8
-
SMILES:
O1c2c(OC1)cc1c(CC(CO)C(C(=O)[O-])C1c1cc(OC)c(OC)cc1)c2OC
InChI:
InChI=1/C22H24O8/c1-26-15-5-4-11(7-16(15)27-2)18-13-8-17-21(30-10-29-17)20(28-3)14(13)6-12(9-23)19(18)22(24)25/h4-5,7-8,12,18-19,23H,6,9-10H2,1-3H3,(H,24,25)/p-1/t12-,18-,19-/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)=102.991 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 415.418 g/mol
logS: -3.23904
SlogP: 1.10367
Reactive groups: 0
Topological Properties
Globularity: 0.167892
Sterimol/B1: 2.28478
Sterimol/B2: 4.2318
Sterimol/B3: 6.93522
Sterimol/B4: 8.43563
Sterimol/L: 15.6994
Surface and Volume Properties
Accessible surface: 655.573
Positive charged surface: 505.58
Negative charged surface: 149.994
Volume: 374.25
Hydrophobic surface: 493.88
Hydrophilic surface: 161.693
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Acid groups: 2
Basic groups: 0
Chiral centers: 3
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:
MMs02423707
NCID-ZINC04983344