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


ACROSORGANICS-ZINC01699905

 MMsINC code: MMs00011331
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(=O)C)CCCC
InChI:   InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

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)=2.10274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.05027  SlogP: 1.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497975  Sterimol/B1: 2.37489  Sterimol/B2: 2.37586  Sterimol/B3: 2.59291
  Sterimol/B4: 3.70113  Sterimol/L: 11.8435 
 
 Surface and Volume Properties
  Accessible surface: 329.328  Positive charged surface: 234.181  Negative charged surface: 95.1471  Volume: 129.75
  Hydrophobic surface: 258.489  Hydrophilic surface: 70.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.