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


APOLLO-ZINC00143617

 MMsINC code: MMs00043548
Type: Ionized
Formula: C10H10NO4-
SMILES:   o1cccc1CN1CC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C10H11NO4/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h1-3,7H,4-6H2,(H,13,14)/p-1/t7-/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)=-0.386907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.193 g/mol  logS: -1.22012  SlogP: -0.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183261  Sterimol/B1: 3.26382  Sterimol/B2: 3.45833  Sterimol/B3: 3.92926
  Sterimol/B4: 4.94154  Sterimol/L: 11.2682 
 
 Surface and Volume Properties
  Accessible surface: 383.174  Positive charged surface: 198.507  Negative charged surface: 184.667  Volume: 184.625
  Hydrophobic surface: 253.699  Hydrophilic surface: 129.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00043547
APOLLO-ZINC00143617