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


NCID-ZINC05179556

 MMsINC code: MMs02445975
Type: Ionized
Formula: C10H15O3-
SMILES:   O=C1CCCCC1(CCC(=O)[O-])C
InChI:   InChI=1/C10H16O3/c1-10(7-5-9(12)13)6-3-2-4-8(10)11/h2-7H2,1H3,(H,12,13)/p-1/t10-/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)=23.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -1.16964  SlogP: 0.6659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206414  Sterimol/B1: 1.969  Sterimol/B2: 3.69059  Sterimol/B3: 3.8571
  Sterimol/B4: 4.89096  Sterimol/L: 12.1114 
 
 Surface and Volume Properties
  Accessible surface: 374.396  Positive charged surface: 237.615  Negative charged surface: 136.781  Volume: 182.5
  Hydrophobic surface: 238.5  Hydrophilic surface: 135.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02445974
NCID-ZINC05179556