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


NCID-ZINC04727028

 MMsINC code: MMs02398792
Type: Neutral
Formula: C17H32O3
SMILES:   OC1C(CCC1O)CCCCCCCCCCC(=O)C
InChI:   InChI=1/C17H32O3/c1-14(18)10-8-6-4-2-3-5-7-9-11-15-12-13-16(19)17(15)20/h15-17,19-20H,2-13H2,1H3/t15-,16-,17-/m1/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)=37.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.44 g/mol  logS: -4.04488  SlogP: 3.6082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178368  Sterimol/B1: 2.91666  Sterimol/B2: 3.09026  Sterimol/B3: 3.22213
  Sterimol/B4: 4.17145  Sterimol/L: 22.8308 
 
 Surface and Volume Properties
  Accessible surface: 632.779  Positive charged surface: 501.202  Negative charged surface: 131.577  Volume: 315
  Hydrophobic surface: 506.817  Hydrophilic surface: 125.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.