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


NCID-ZINC01569913

 MMsINC code: MMs02230412
Type: Neutral
Formula: C11H16O2
SMILES:   O(C(=O)C1C2C1CCC=CCC2)C
InChI:   InChI=1/C11H16O2/c1-13-11(12)10-8-6-4-2-3-5-7-9(8)10/h2-3,8-10H,4-7H2,1H3/b3-2-/t8-,9+,10-

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)=100.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.13253  SlogP: 2.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210255  Sterimol/B1: 3.08179  Sterimol/B2: 3.9627  Sterimol/B3: 4.1364
  Sterimol/B4: 4.14293  Sterimol/L: 11.31 
 
 Surface and Volume Properties
  Accessible surface: 378.057  Positive charged surface: 294.301  Negative charged surface: 83.7561  Volume: 189.875
  Hydrophobic surface: 324.846  Hydrophilic surface: 53.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.