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


AURORAFEINCHEMIE-ZINC04764661

 MMsINC code: MMs00470786
Type: Neutral
Formula: C17H24O4
SMILES:   O1CCC(CC1(C)C)C(O)(CC(OC)=O)c1ccccc1
InChI:   InChI=1/C17H24O4/c1-16(2)11-14(9-10-21-16)17(19,12-15(18)20-3)13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3/t14-,17+/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)=95.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.87176  SlogP: 2.954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184831  Sterimol/B1: 3.75573  Sterimol/B2: 3.95768  Sterimol/B3: 4.37198
  Sterimol/B4: 6.82981  Sterimol/L: 13.1183 
 
 Surface and Volume Properties
  Accessible surface: 526.232  Positive charged surface: 375.26  Negative charged surface: 150.972  Volume: 293.625
  Hydrophobic surface: 428.138  Hydrophilic surface: 98.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.