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


SIAL-ZINC03074817

 MMsINC code: MMs03914880
Type: Tautomer
Formula: C10H14O4
SMILES:   O=C/1CCCC\C\1=C(/O)\CCC(O)=O
InChI:   InChI=1/C10H14O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h12H,1-6H2,(H,13,14)/b9-7-

Download   format file 
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)=33.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -0.50073  SlogP: 1.8064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977268  Sterimol/B1: 2.44554  Sterimol/B2: 2.57439  Sterimol/B3: 3.57408
  Sterimol/B4: 5.76916  Sterimol/L: 12.2 
 
 Surface and Volume Properties
  Accessible surface: 392.225  Positive charged surface: 257.99  Negative charged surface: 134.235  Volume: 185.75
  Hydrophobic surface: 222.198  Hydrophilic surface: 170.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs03914878
SIAL-ZINC03074817