logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


AURORAFEINCHEMIE-ZINC04083577

 MMsINC code: MMs00467500
Type: Neutral
Formula: C24H32O6
SMILES:   O(C(=O)C)C1C2C(C3CC(C)C(O)(C(=O)CO)C3(C1)C)CCC1=CC(=O)C=CC12
C
InChI:   InChI=1/C24H32O6/c1-13-9-18-17-6-5-15-10-16(27)7-8-22(15,3)21(17)19(30-14(2)26)11-23(18,4)24(13,29)20(28)12-25/h7-8,10,13,17-19,21,25,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21-,22+,23+,24+/m1/s1

Download   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)=188.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -4.17674  SlogP: 2.3744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162292  Sterimol/B1: 2.43878  Sterimol/B2: 3.30114  Sterimol/B3: 4.2169
  Sterimol/B4: 9.65175  Sterimol/L: 15.3961 
 
 Surface and Volume Properties
  Accessible surface: 598.578  Positive charged surface: 373.967  Negative charged surface: 224.611  Volume: 394.5
  Hydrophobic surface: 389.475  Hydrophilic surface: 209.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.