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


NCID-ZINC01575347

 MMsINC code: MMs02234193
Type: Neutral
Formula: C8H11NO2
SMILES:   O(CCC)C(=O)n1cccc1
InChI:   InChI=1/C8H11NO2/c1-2-7-11-8(10)9-5-3-4-6-9/h3-6H,2,7H2,1H3

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)=27.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.71522  SlogP: 1.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221207  Sterimol/B1: 2.37572  Sterimol/B2: 2.37664  Sterimol/B3: 3.46949
  Sterimol/B4: 3.7271  Sterimol/L: 13.0312 
 
 Surface and Volume Properties
  Accessible surface: 368.346  Positive charged surface: 228.253  Negative charged surface: 140.094  Volume: 158.75
  Hydrophobic surface: 263.952  Hydrophilic surface: 104.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.