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


NCID-ZINC05201757

 MMsINC code: MMs02447669
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)C1C2C1CCCCCC2
InChI:   InChI=1/C10H16O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h7-9H,1-6H2,(H,11,12)/t7-,8-/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)=60.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.88452  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183334  Sterimol/B1: 2.49534  Sterimol/B2: 3.58257  Sterimol/B3: 3.74404
  Sterimol/B4: 4.28775  Sterimol/L: 10.9553 
 
 Surface and Volume Properties
  Accessible surface: 355.664  Positive charged surface: 252.644  Negative charged surface: 103.02  Volume: 173.875
  Hydrophobic surface: 266.276  Hydrophilic surface: 89.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02447670
NCID-ZINC05201757