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


NCID-ZINC04352995

 MMsINC code: MMs02383455
Type: Neutral
Formula: C11H20O2
SMILES:   O=C(\C=C(/O)\C(CCCC)CC)C
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h8,10,13H,4-7H2,1-3H3/b11-8-/t10-/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)=17.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -2.58093  SlogP: 3.2337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967463  Sterimol/B1: 2.55859  Sterimol/B2: 2.89048  Sterimol/B3: 4.03381
  Sterimol/B4: 5.9378  Sterimol/L: 13.9972 
 
 Surface and Volume Properties
  Accessible surface: 438.829  Positive charged surface: 311.156  Negative charged surface: 127.673  Volume: 208.75
  Hydrophobic surface: 334.855  Hydrophilic surface: 103.974
 
 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


MMs02383458
NCID-ZINC04352995


MMs02383456
NCID-ZINC04352995


MMs02383457
NCID-ZINC04352995


MMs02383459
NCID-ZINC04352995