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


PUBCHEM-ZINC05378868

 MMsINC code: MMs03251634
Type: Ionized
Formula: C13H17O2-
SMILES:   O=C([O-])CC(C)c1cc(C)c(cc1C)C
InChI:   InChI=1/C13H18O2/c1-8-5-10(3)12(6-9(8)2)11(4)7-13(14)15/h5-6,11H,7H2,1-4H3,(H,14,15)/p-1/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=35.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.277 g/mol  logS: -3.4951  SlogP: 1.85536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125495  Sterimol/B1: 3.22921  Sterimol/B2: 4.13524  Sterimol/B3: 4.59751
  Sterimol/B4: 5.03398  Sterimol/L: 12.2854 
 
 Surface and Volume Properties
  Accessible surface: 435.329  Positive charged surface: 248.637  Negative charged surface: 186.691  Volume: 220.375
  Hydrophobic surface: 329.968  Hydrophilic surface: 105.361
 
 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:


MMs03251633
PUBCHEM-ZINC05378868