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


NCID-ZINC01610555

 MMsINC code: MMs02261395
Type: Ionized
Formula: C12H19O4-
SMILES:   OC(=O)CC1(CCC(CC1)(C)C)CC(=O)[O-]
InChI:   InChI=1/C12H20O4/c1-11(2)3-5-12(6-4-11,7-9(13)14)8-10(15)16/h3-8H2,1-2H3,(H,13,14)(H,15,16)/p-1

Download   format file 
Drug Similarity  |  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)=28.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.28 g/mol  logS: -3.31278  SlogP: 1.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230956  Sterimol/B1: 3.01476  Sterimol/B2: 3.17751  Sterimol/B3: 4.0035
  Sterimol/B4: 5.74161  Sterimol/L: 10.9127 
 
 Surface and Volume Properties
  Accessible surface: 418.25  Positive charged surface: 263.069  Negative charged surface: 155.181  Volume: 225.125
  Hydrophobic surface: 225.496  Hydrophilic surface: 192.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02261394
NCID-ZINC01610555