Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC04574628
MMsINC code: MMs03136582
Type:
Neutral
Formula:
C
2
3
H
3
5
N
3
O
6
SMILES:
O(Cc1ccccc1)C(=O)CCC(NC(=O)C(NC(OC(C)(C)C)=O)C(CC)C)C(=O)N
InChI:
InChI=1/C23H35N3O6/c1-6-15(2)19(26-22(30)32-23(3,4)5)21(29)25-17(20(24)28)12-13-18(27)31-14-16-10-8-7-9-11-16/h7-11,15,17,19H,6,12-14H2,1-5H3,(H2,24,28)(H,25,29)(H,26,30)/t15-,17-,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)=86.449 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 449.548 g/mol
logS: -4.77842
SlogP: 2.6859
Reactive groups: 1
Topological Properties
Globularity: 0.101974
Sterimol/B1: 2.242
Sterimol/B2: 6.52447
Sterimol/B3: 7.04688
Sterimol/B4: 7.57517
Sterimol/L: 18.4894
Surface and Volume Properties
Accessible surface: 795.189
Positive charged surface: 519.085
Negative charged surface: 276.104
Volume: 442.375
Hydrophobic surface: 522.787
Hydrophilic surface: 272.402
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
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: 0
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.