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


PUBCHEM-ZINC02382742

 MMsINC code: MMs02886172
Type: Ionized
Formula: C10H11O5-
SMILES:   O=C1CC(CC(=O)C1C(=O)CC)C(=O)[O-]
InChI:   InChI=1/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,9H,2-4H2,1H3,(H,14,15)/p-1/t5-,9+

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)=-0.563619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.193 g/mol  logS: -0.47565  SlogP: -1.1202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124594  Sterimol/B1: 2.65093  Sterimol/B2: 4.02556  Sterimol/B3: 4.02613
  Sterimol/B4: 4.09566  Sterimol/L: 12.8455 
 
 Surface and Volume Properties
  Accessible surface: 392.79  Positive charged surface: 205.796  Negative charged surface: 186.994  Volume: 186.25
  Hydrophobic surface: 188.301  Hydrophilic surface: 204.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02886166
PUBCHEM-ZINC02382742