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


ENAMINE-ZINC04218402

 MMsINC code: MMs01535342
Type: Neutral
Formula: C12H12N2O3
SMILES:   O=C1N(C)C(=Nc2c1cccc2)CCC(O)=O
InChI:   InChI=1/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)

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)=22.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.84514  SlogP: 1.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188053  Sterimol/B1: 2.26986  Sterimol/B2: 2.37743  Sterimol/B3: 2.51318
  Sterimol/B4: 7.3146  Sterimol/L: 13.7691 
 
 Surface and Volume Properties
  Accessible surface: 436.697  Positive charged surface: 285.687  Negative charged surface: 151.01  Volume: 213
  Hydrophobic surface: 290.073  Hydrophilic surface: 146.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01535343
ENAMINE-ZINC04218402