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


ACROSORGANICS-ZINC01531682

 MMsINC code: MMs00008985
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)c1ncc(cc1)CCCC
InChI:   InChI=1/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)

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)=37.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.95519  SlogP: 2.12237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718903  Sterimol/B1: 2.19438  Sterimol/B2: 3.26804  Sterimol/B3: 3.93078
  Sterimol/B4: 4.25037  Sterimol/L: 14.129 
 
 Surface and Volume Properties
  Accessible surface: 404.731  Positive charged surface: 269.345  Negative charged surface: 135.386  Volume: 182.125
  Hydrophobic surface: 259.624  Hydrophilic surface: 145.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00008986
ACROSORGANICS-ZINC01531682