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


ACROSORGANICS-ZINC02034776

 MMsINC code: MMs00012553
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(=O)CCC)CC(O)CO
InChI:   InChI=1/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3/t6-/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)=25.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.31798  SlogP: -0.3171  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455876  Sterimol/B1: 2.70352  Sterimol/B2: 2.90202  Sterimol/B3: 3.19633
  Sterimol/B4: 3.34128  Sterimol/L: 14.2552 
 
 Surface and Volume Properties
  Accessible surface: 383.457  Positive charged surface: 284.708  Negative charged surface: 98.7491  Volume: 159.125
  Hydrophobic surface: 225.965  Hydrophilic surface: 157.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.