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


ASINEX-ZINC00187980

 MMsINC code: MMs00088062
Type: Neutral
Formula: C11H15NO3
SMILES:   o1cccc1C(OC1CCCN(C1)C)=O
InChI:   InChI=1/C11H15NO3/c1-12-6-2-4-9(8-12)15-11(13)10-5-3-7-14-10/h3,5,7,9H,2,4,6,8H2,1H3/t9-/m1/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)=34.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.96845  SlogP: 1.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072151  Sterimol/B1: 2.35761  Sterimol/B2: 3.02863  Sterimol/B3: 3.57917
  Sterimol/B4: 6.11966  Sterimol/L: 13.7575 
 
 Surface and Volume Properties
  Accessible surface: 436.721  Positive charged surface: 305.968  Negative charged surface: 130.753  Volume: 206.125
  Hydrophobic surface: 385.326  Hydrophilic surface: 51.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00088063
ASINEX-ZINC00187980