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


PUBCHEM-ZINC02567340

 MMsINC code: MMs02902196
Type: Ionized
Formula: C9H10NO3-
SMILES:   OC(C(N)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/p-1/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)=45.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.183 g/mol  logS: -1.10355  SlogP: -1.1073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14603  Sterimol/B1: 2.98602  Sterimol/B2: 3.59542  Sterimol/B3: 3.95966
  Sterimol/B4: 4.01338  Sterimol/L: 11.734 
 
 Surface and Volume Properties
  Accessible surface: 363.824  Positive charged surface: 191.66  Negative charged surface: 172.165  Volume: 168
  Hydrophobic surface: 204.602  Hydrophilic surface: 159.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02902195
PUBCHEM-ZINC02567340