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


NCID-ZINC05179820

 MMsINC code: MMs02446208
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C1C2C1C=CCCCC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h3,5,7-9H,1-2,4,6H2,(H,11,12)/b5-3+/t7-,8+,9-/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)=171.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.7202  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373607  Sterimol/B1: 2.98715  Sterimol/B2: 3.8128  Sterimol/B3: 3.97634
  Sterimol/B4: 4.12917  Sterimol/L: 9.06117 
 
 Surface and Volume Properties
  Accessible surface: 343.364  Positive charged surface: 240.623  Negative charged surface: 102.741  Volume: 168.375
  Hydrophobic surface: 256.56  Hydrophilic surface: 86.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02446209
NCID-ZINC05179820