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


PUBCHEM-ZINC00392269

 MMsINC code: MMs02672116
Type: Ionized
Formula: C9H15O2-
SMILES:   O=C([O-])CC1CCCCC1C
InChI:   InChI=1/C9H16O2/c1-7-4-2-3-5-8(7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1/t7-,8-/m1/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)=14.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.217 g/mol  logS: -3.04524  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239081  Sterimol/B1: 2.23578  Sterimol/B2: 2.45764  Sterimol/B3: 4.01292
  Sterimol/B4: 5.86407  Sterimol/L: 10.7307 
 
 Surface and Volume Properties
  Accessible surface: 347.853  Positive charged surface: 234.686  Negative charged surface: 113.167  Volume: 164
  Hydrophobic surface: 238.826  Hydrophilic surface: 109.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02672115
PUBCHEM-ZINC00392269