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


PUBCHEM-ZINC06506148

 MMsINC code: MMs03775237
Type: Ionized
Formula: C9H10NO4-
SMILES:   Oc1ccc(cc1)CC(NO)C(=O)[O-]
InChI:   InChI=1/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/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)=47.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.182 g/mol  logS: -0.809  SlogP: -0.96803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783103  Sterimol/B1: 2.65978  Sterimol/B2: 2.80711  Sterimol/B3: 3.5615
  Sterimol/B4: 4.96851  Sterimol/L: 12.1366 
 
 Surface and Volume Properties
  Accessible surface: 366.489  Positive charged surface: 181.112  Negative charged surface: 185.377  Volume: 175.25
  Hydrophobic surface: 179.844  Hydrophilic surface: 186.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03775236
PUBCHEM-ZINC06506148