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


NCID-ZINC01599038

 MMsINC code: MMs02252448
Type: Neutral
Formula: C9H18O4
SMILES:   O(C(=O)C(O)C)CCOCCCC
InChI:   InChI=1/C9H18O4/c1-3-4-5-12-6-7-13-9(11)8(2)10/h8,10H,3-7H2,1-2H3/t8-/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)=27.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.239 g/mol  logS: -1.31022  SlogP: 0.7271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455771  Sterimol/B1: 2.65344  Sterimol/B2: 2.93463  Sterimol/B3: 3.33465
  Sterimol/B4: 5.88829  Sterimol/L: 14.7665 
 
 Surface and Volume Properties
  Accessible surface: 453.611  Positive charged surface: 347.34  Negative charged surface: 106.271  Volume: 195.875
  Hydrophobic surface: 322.599  Hydrophilic surface: 131.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.