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


MDPI-ZINC03846062

 MMsINC code: MMs02179516
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C1C(CCC1C)C(C)C
InChI:   InChI=1/C10H18O2/c1-6(2)8-5-4-7(3)9(8)10(11)12/h6-9H,4-5H2,1-3H3,(H,11,12)/p-1/t7-,8+,9+/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)=28.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.24701  SlogP: 1.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209251  Sterimol/B1: 2.50621  Sterimol/B2: 4.29688  Sterimol/B3: 4.31919
  Sterimol/B4: 5.01001  Sterimol/L: 10.7897 
 
 Surface and Volume Properties
  Accessible surface: 370.063  Positive charged surface: 248.058  Negative charged surface: 122.004  Volume: 182.5
  Hydrophobic surface: 249.732  Hydrophilic surface: 120.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02179515
MDPI-ZINC03846062