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


ACROSORGANICS-ZINC01433072

 MMsINC code: MMs00008739
Type: Ionized
Formula: C12H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC1CCCCC1C(=O)[O-]
InChI:   InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/p-1/t8-,9+/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)=-3.46087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -2.1037  SlogP: 0.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148037  Sterimol/B1: 2.36063  Sterimol/B2: 4.60539  Sterimol/B3: 4.88007
  Sterimol/B4: 4.89951  Sterimol/L: 12.2833 
 
 Surface and Volume Properties
  Accessible surface: 467.964  Positive charged surface: 318.834  Negative charged surface: 149.13  Volume: 238.75
  Hydrophobic surface: 322.678  Hydrophilic surface: 145.286
 
 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:


MMs00008738
ACROSORGANICS-ZINC01433072