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


NCID-ZINC01597701

 MMsINC code: MMs02251531
Type: Neutral
Formula: C11H20O3
SMILES:   O(C(=O)CC(O)\C(=C/CCC)\CC)C
InChI:   InChI=1/C11H20O3/c1-4-6-7-9(5-2)10(12)8-11(13)14-3/h7,10,12H,4-6,8H2,1-3H3/b9-7-/t10-/m0/s1

Download   format file 
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)=33.4135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.06733  SlogP: 2.0469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156352  Sterimol/B1: 1.969  Sterimol/B2: 3.01001  Sterimol/B3: 4.10429
  Sterimol/B4: 8.24428  Sterimol/L: 11.9684 
 
 Surface and Volume Properties
  Accessible surface: 447.6  Positive charged surface: 326.501  Negative charged surface: 121.099  Volume: 216
  Hydrophobic surface: 318.343  Hydrophilic surface: 129.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.