Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC05438434
MMsINC code: MMs03269383
Type:
Neutral
Formula:
C
2
3
H
2
7
ClO
4
SMILES:
ClC=1C2=CC(=O)C=CC2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C=1)C
InChI:
InChI=1/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18-,21-,22-,23+/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)=158.909 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 402.918 g/mol
logS: -5.52229
SlogP: 4.6366
Reactive groups: 1
Topological Properties
Globularity: 0.179669
Sterimol/B1: 2.79315
Sterimol/B2: 4.29009
Sterimol/B3: 5.41652
Sterimol/B4: 5.63303
Sterimol/L: 14.8276
Surface and Volume Properties
Accessible surface: 585.267
Positive charged surface: 315.076
Negative charged surface: 270.19
Volume: 371
Hydrophobic surface: 462.413
Hydrophilic surface: 122.854
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 6
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:
Ions/Tautomers related molecules
: no related molecules available.