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


CHEMBRIDGE-ZINC00012614

 MMsINC code: MMs00583209
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)CCNC(=O)c1ccccc1
InChI:   InChI=1/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

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)=18.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.40877  SlogP: 0.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011025  Sterimol/B1: 2.37393  Sterimol/B2: 2.3764  Sterimol/B3: 3.42037
  Sterimol/B4: 4.48829  Sterimol/L: 14.5048 
 
 Surface and Volume Properties
  Accessible surface: 404.028  Positive charged surface: 231.51  Negative charged surface: 172.518  Volume: 184.125
  Hydrophobic surface: 262.043  Hydrophilic surface: 141.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00583210
CHEMBRIDGE-ZINC00012614