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


LOPAC-ZINC03871853

 MMsINC code: MMs02125942
Type: Ionized
Formula: C10H12O5-2
SMILES:   O1C2CCC1C(C(=O)[O-])(C)C2(C(=O)[O-])C
InChI:   InChI=1/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2/t5-,6+,9-,10-/m0/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)=73.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -0.86348  SlogP: -1.94  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.519278  Sterimol/B1: 2.85049  Sterimol/B2: 3.22927  Sterimol/B3: 4.81355
  Sterimol/B4: 5.93445  Sterimol/L: 8.97713 
 
 Surface and Volume Properties
  Accessible surface: 352.478  Positive charged surface: 190.452  Negative charged surface: 162.026  Volume: 184.375
  Hydrophobic surface: 181.777  Hydrophilic surface: 170.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02125941
LOPAC-ZINC03871853