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


NCID-ZINC01693563

 MMsINC code: MMs02325056
Type: Ionized
Formula: C9H17O3-
SMILES:   OC(C(CCCC)CC)C(=O)[O-]
InChI:   InChI=1/C9H18O3/c1-3-5-6-7(4-2)8(10)9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1/t7-,8+/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)=25.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -2.43592  SlogP: 0.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100715  Sterimol/B1: 3.34736  Sterimol/B2: 3.68287  Sterimol/B3: 3.99121
  Sterimol/B4: 4.08599  Sterimol/L: 12.7389 
 
 Surface and Volume Properties
  Accessible surface: 392.019  Positive charged surface: 263.228  Negative charged surface: 128.791  Volume: 184.625
  Hydrophobic surface: 247.24  Hydrophilic surface: 144.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02325055
NCID-ZINC01693563