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


PUBCHEM-ZINC04085891

 MMsINC code: MMs03089056
Type: Ionized
Formula: C10H15O3-
SMILES:   O=C1CCC(C(=O)[O-])C(C)(C)C1C
InChI:   InChI=1/C10H16O3/c1-6-8(11)5-4-7(9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+/m1/s1

Download   format file 
Drug Similarity  |  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)=33.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -1.48309  SlogP: 0.3777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.512559  Sterimol/B1: 2.57317  Sterimol/B2: 2.88171  Sterimol/B3: 4.62683
  Sterimol/B4: 5.77126  Sterimol/L: 8.96457 
 
 Surface and Volume Properties
  Accessible surface: 353.721  Positive charged surface: 207.687  Negative charged surface: 146.034  Volume: 184
  Hydrophobic surface: 204.178  Hydrophilic surface: 149.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03089055
PUBCHEM-ZINC04085891