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


MDPI-ZINC03846003

 MMsINC code: MMs02179427
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C1(CCC(C)C1(C)C)C
InChI:   InChI=1/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/p-1/t7-,10+/m0/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)=49.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -2.93356  SlogP: 1.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.595935  Sterimol/B1: 3.33004  Sterimol/B2: 3.68522  Sterimol/B3: 4.11088
  Sterimol/B4: 4.27189  Sterimol/L: 9.85714 
 
 Surface and Volume Properties
  Accessible surface: 351.273  Positive charged surface: 228.092  Negative charged surface: 123.181  Volume: 182.375
  Hydrophobic surface: 228.025  Hydrophilic surface: 123.248
 
 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:


MMs02179426
MDPI-ZINC03846003