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


VITASM-ZINC04723014

 MMsINC code: MMs03960403
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C1CC1(C1CC1)C1CC1
InChI:   InChI=1/C10H14O2/c11-9(12)8-5-10(8,6-1-2-6)7-3-4-7/h6-8H,1-5H2,(H,11,12)/p-1/t8-/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)=32.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -3.04293  SlogP: 0.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283445  Sterimol/B1: 3.01638  Sterimol/B2: 3.82727  Sterimol/B3: 3.89045
  Sterimol/B4: 4.77403  Sterimol/L: 9.15312 
 
 Surface and Volume Properties
  Accessible surface: 362.122  Positive charged surface: 212.301  Negative charged surface: 149.821  Volume: 175
  Hydrophobic surface: 201.558  Hydrophilic surface: 160.564
 
 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:


MMs03960402
VITASM-ZINC04723014