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


NCID-ZINC01737256

 MMsINC code: MMs02358282
Type: Neutral
Formula: C17H26O2
SMILES:   O(CC)C(=O)\C=C(\C=C\C1C(CCC=C1C)(C)C)/C
InChI:   InChI=1/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h8-10,12,15H,6-7,11H2,1-5H3/b10-9+,13-12+/t15-/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)=73.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -5.6061  SlogP: 4.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738462  Sterimol/B1: 2.5277  Sterimol/B2: 4.30394  Sterimol/B3: 4.39288
  Sterimol/B4: 5.21466  Sterimol/L: 17.4388 
 
 Surface and Volume Properties
  Accessible surface: 545.785  Positive charged surface: 380.864  Negative charged surface: 164.921  Volume: 290
  Hydrophobic surface: 445.033  Hydrophilic surface: 100.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.