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


PUBCHEM-ZINC02382742

 MMsINC code: MMs02886168
Type: Tautomer
Formula: C10H12O5
SMILES:   OC=1CC(CC(=O)C=1C(=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/h5,12H,2-4H2,1H3,(H,14,15)/t5-/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)=16.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -0.31686  SlogP: 0.8413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585355  Sterimol/B1: 2.92298  Sterimol/B2: 3.26424  Sterimol/B3: 3.62598
  Sterimol/B4: 4.51441  Sterimol/L: 13.3005 
 
 Surface and Volume Properties
  Accessible surface: 401.421  Positive charged surface: 236.585  Negative charged surface: 164.836  Volume: 189.25
  Hydrophobic surface: 191.251  Hydrophilic surface: 210.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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