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


CHEMDIV-ZINC00034163

 MMsINC code: MMs00829432
Type: Neutral
Formula: C9H11NO3
SMILES:   OC(C(N)C(O)=O)c1ccccc1
InChI:   InChI=1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m1/s1

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)=61.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.8431  SlogP: 0.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891831  Sterimol/B1: 2.90659  Sterimol/B2: 3.60235  Sterimol/B3: 3.6487
  Sterimol/B4: 3.76655  Sterimol/L: 11.8426 
 
 Surface and Volume Properties
  Accessible surface: 363.608  Positive charged surface: 200.582  Negative charged surface: 163.026  Volume: 169.125
  Hydrophobic surface: 198.969  Hydrophilic surface: 164.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00829433
CHEMDIV-ZINC00034163