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


ASINEX-ZINC04155958

 MMsINC code: MMs00311393
Type: Ionized
Formula: C11H12NO4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/p-1/t5-,6+,8-,9-/m1/s1

Download   format file 
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)=71.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -1.95852  SlogP: -1.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171595  Sterimol/B1: 2.4486  Sterimol/B2: 3.02098  Sterimol/B3: 4.57368
  Sterimol/B4: 4.96575  Sterimol/L: 12.3965 
 
 Surface and Volume Properties
  Accessible surface: 397.064  Positive charged surface: 231.542  Negative charged surface: 165.522  Volume: 195.375
  Hydrophobic surface: 232.573  Hydrophilic surface: 164.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00311392
ASINEX-ZINC04155958