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


CHEMBLOCK-ZINC02493496

 MMsINC code: MMs00532315
Type: Ionized
Formula: C10H14NO2-
SMILES:   O=C([O-])C(n1cccc1)CCCC
InChI:   InChI=1/C10H15NO2/c1-2-3-6-9(10(12)13)11-7-4-5-8-11/h4-5,7-9H,2-3,6H2,1H3,(H,12,13)/p-1/t9-/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)=15.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.53782  SlogP: 1.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123482  Sterimol/B1: 2.93146  Sterimol/B2: 3.54823  Sterimol/B3: 3.61755
  Sterimol/B4: 5.16046  Sterimol/L: 12.8388 
 
 Surface and Volume Properties
  Accessible surface: 403.225  Positive charged surface: 233.226  Negative charged surface: 169.999  Volume: 189
  Hydrophobic surface: 277.341  Hydrophilic surface: 125.884
 
 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:


MMs00532314
CHEMBLOCK-ZINC02493496