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


ACROSORGANICS-ZINC01718840

 MMsINC code: MMs00011622
Type: Neutral
Formula: C9H16O3
SMILES:   O(C(=O)CCC(=O)C)CCCC
InChI:   InChI=1/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3

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)=5.03443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.14546  SlogP: 1.6989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250772  Sterimol/B1: 2.37514  Sterimol/B2: 2.37587  Sterimol/B3: 3.12932
  Sterimol/B4: 3.50643  Sterimol/L: 15.6196 
 
 Surface and Volume Properties
  Accessible surface: 423.465  Positive charged surface: 302.557  Negative charged surface: 120.908  Volume: 181.25
  Hydrophobic surface: 324.048  Hydrophilic surface: 99.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.