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


ASINEX-ZINC04893016

 MMsINC code: MMs00396654
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1[nH]c2CCCCc2c1
InChI:   InChI=1/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12)

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)=5.44309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.03923  SlogP: 1.59164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537781  Sterimol/B1: 2.57739  Sterimol/B2: 2.87172  Sterimol/B3: 3.00477
  Sterimol/B4: 5.138  Sterimol/L: 11.4969 
 
 Surface and Volume Properties
  Accessible surface: 354.651  Positive charged surface: 252.57  Negative charged surface: 102.081  Volume: 159.125
  Hydrophobic surface: 218.364  Hydrophilic surface: 136.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00396655
ASINEX-ZINC04893016