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


PUBCHEM-ZINC05843657

 MMsINC code: MMs03412228
Type: Ionized
Formula: C10H12NO2-
SMILES:   O=C([O-])Cc1cc(NCC)ccc1
InChI:   InChI=1/C10H13NO2/c1-2-11-9-5-3-4-8(6-9)7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)/p-1

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)=34.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.211 g/mol  logS: -1.79987  SlogP: 0.41077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492936  Sterimol/B1: 2.75487  Sterimol/B2: 3.12643  Sterimol/B3: 3.44335
  Sterimol/B4: 5.56837  Sterimol/L: 12.9345 
 
 Surface and Volume Properties
  Accessible surface: 395.442  Positive charged surface: 235.411  Negative charged surface: 160.032  Volume: 180.625
  Hydrophobic surface: 263.944  Hydrophilic surface: 131.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03412227
PUBCHEM-ZINC05843657