Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
OAKWOOD-ZINC04533907
MMsINC code: MMs02553280
Type:
Neutral
Formula:
C
1
4
H
2
5
NO
1
1
SMILES:
O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(NC(=O)C)C1O
InChI:
InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7+,8+,9+,10+,11+,12+,13-,14+/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)=126.38 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 383.35 g/mol
logS: 1.16025
SlogP: -5.2534
Reactive groups: 0
Topological Properties
Globularity: 0.208013
Sterimol/B1: 2.39891
Sterimol/B2: 3.70913
Sterimol/B3: 4.7281
Sterimol/B4: 9.11179
Sterimol/L: 13.0784
Surface and Volume Properties
Accessible surface: 567.259
Positive charged surface: 419.101
Negative charged surface: 148.158
Volume: 322.875
Hydrophobic surface: 231.542
Hydrophilic surface: 335.717
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 11
Acid groups: 0
Basic groups: 0
Chiral centers: 10
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.