Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05369624
MMsINC code: MMs02455647
Type:
Neutral
Formula:
C
2
7
H
4
4
O
2
SMILES:
OC(=O)C1CC=2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC=2)CC1
InChI:
InChI=1/C27H44O2/c1-17(2)6-5-7-18(3)24-12-13-25-23-11-8-19-16-20(26(28)29)9-10-21(19)22(23)14-15-27(24,25)4/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29)/t18-,20-,21-,22-,23-,24+,25-,27+/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)=138.939 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 400.647 g/mol
logS: -10.09
SlogP: 7.3385
Reactive groups: 0
Topological Properties
Globularity: 0.0615541
Sterimol/B1: 3.33129
Sterimol/B2: 3.8354
Sterimol/B3: 4.88249
Sterimol/B4: 6.43791
Sterimol/L: 18.6095
Surface and Volume Properties
Accessible surface: 682.736
Positive charged surface: 510.511
Negative charged surface: 172.225
Volume: 433.25
Hydrophobic surface: 516.836
Hydrophilic surface: 165.9
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 8
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02455648
NCID-ZINC05369624