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


ENAMINE-ZINC06550217

 MMsINC code: MMs01670995
Type: Neutral
Formula: C10H11NO4
SMILES:   OCc1ccc(cc1)C(=O)NCC(O)=O
InChI:   InChI=1/C10H11NO4/c12-6-7-1-3-8(4-2-7)10(15)11-5-9(13)14/h1-4,12H,5-6H2,(H,11,15)(H,13,14)

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)=39.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.29787  SlogP: 0.2597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172181  Sterimol/B1: 2.18208  Sterimol/B2: 2.91624  Sterimol/B3: 2.97601
  Sterimol/B4: 4.83744  Sterimol/L: 14.6757 
 
 Surface and Volume Properties
  Accessible surface: 417.366  Positive charged surface: 253.932  Negative charged surface: 163.435  Volume: 189.125
  Hydrophobic surface: 204.169  Hydrophilic surface: 213.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01670996
ENAMINE-ZINC06550217