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


NCID-ZINC01583927

 MMsINC code: MMs02240706
Type: Neutral
Formula: C16H24O3
SMILES:   O(CC(OC(=O)CC)C)c1ccccc1C(CC)C
InChI:   InChI=1/C16H24O3/c1-5-12(3)14-9-7-8-10-15(14)18-11-13(4)19-16(17)6-2/h7-10,12-13H,5-6,11H2,1-4H3/t12-,13+/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)=53.4334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.365 g/mol  logS: -4.0859  SlogP: 3.9206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137015  Sterimol/B1: 2.20289  Sterimol/B2: 3.2295  Sterimol/B3: 4.65353
  Sterimol/B4: 8.86267  Sterimol/L: 14.3658 
 
 Surface and Volume Properties
  Accessible surface: 557.422  Positive charged surface: 377.841  Negative charged surface: 179.581  Volume: 286
  Hydrophobic surface: 444.534  Hydrophilic surface: 112.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.