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


NCID-ZINC04353047

 MMsINC code: MMs02383504
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C=1CCC(CC=1)C
InChI:   InChI=1/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h4,6H,2-3,5H2,1H3,(H,9,10)/t6-/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)=5.51393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -1.87358  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839509  Sterimol/B1: 2.84088  Sterimol/B2: 3.02742  Sterimol/B3: 3.47081
  Sterimol/B4: 3.88086  Sterimol/L: 10.7856 
 
 Surface and Volume Properties
  Accessible surface: 328.275  Positive charged surface: 226.95  Negative charged surface: 101.325  Volume: 145.5
  Hydrophobic surface: 198.399  Hydrophilic surface: 129.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02383505
NCID-ZINC04353047