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


PUBCHEM-ZINC05383743

 MMsINC code: MMs03253743
Type: Ionized
Formula: C10H14NO2-
SMILES:   O=C([O-])C(n1cccc1)C(C)(C)C
InChI:   InChI=1/C10H15NO2/c1-10(2,3)8(9(12)13)11-6-4-5-7-11/h4-8H,1-3H3,(H,12,13)/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)=32.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -0.91092  SlogP: 0.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320343  Sterimol/B1: 2.05586  Sterimol/B2: 3.97368  Sterimol/B3: 4.28253
  Sterimol/B4: 5.7369  Sterimol/L: 10.5202 
 
 Surface and Volume Properties
  Accessible surface: 370.677  Positive charged surface: 202.702  Negative charged surface: 167.975  Volume: 187.5
  Hydrophobic surface: 237.489  Hydrophilic surface: 133.188
 
 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:


MMs03253742
PUBCHEM-ZINC05383743