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


PUBCHEM-ZINC05833130

 MMsINC code: MMs03406572
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])CCC(CC\C=C\C)C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-9(2)7-8-10(11)12/h3-4,9H,5-8H2,1-2H3,(H,11,12)/p-1/b4-3+/t9-/m0/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)=12.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.12508  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631652  Sterimol/B1: 2.96534  Sterimol/B2: 3.04292  Sterimol/B3: 3.3015
  Sterimol/B4: 4.87152  Sterimol/L: 14.8374 
 
 Surface and Volume Properties
  Accessible surface: 424.009  Positive charged surface: 276.344  Negative charged surface: 147.665  Volume: 192.25
  Hydrophobic surface: 286.063  Hydrophilic surface: 137.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs03406571
PUBCHEM-ZINC05833130