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


PUBCHEM-ZINC06201192

 MMsINC code: MMs03608693
Type: Ionized
Formula: C13H21O5-
SMILES:   O1C(=CC(CC1OCCCCO)C(C)C)C(=O)[O-]
InChI:   InChI=1/C13H22O5/c1-9(2)10-7-11(13(15)16)18-12(8-10)17-6-4-3-5-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/p-1/t10-,12-/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)=37.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.306 g/mol  logS: -2.44162  SlogP: 0.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11641  Sterimol/B1: 2.21033  Sterimol/B2: 3.92895  Sterimol/B3: 4.0113
  Sterimol/B4: 7.70592  Sterimol/L: 15.1445 
 
 Surface and Volume Properties
  Accessible surface: 512.441  Positive charged surface: 353.964  Negative charged surface: 158.478  Volume: 254.75
  Hydrophobic surface: 316.446  Hydrophilic surface: 195.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03608692
PUBCHEM-ZINC06201192