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


CHEMDIV-ZINC00190089

 MMsINC code: MMs00837253
Type: Neutral
Formula: C12H13NO5
SMILES:   OC(=O)c1ccc(cc1)CNC(=O)CCC(O)=O
InChI:   InChI=1/C12H13NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h1-4H,5-7H2,(H,13,14)(H,15,16)(H,17,18)

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)=11.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.238 g/mol  logS: -1.26009  SlogP: 1.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612714  Sterimol/B1: 2.55215  Sterimol/B2: 2.71828  Sterimol/B3: 4.41581
  Sterimol/B4: 4.69397  Sterimol/L: 17.1091 
 
 Surface and Volume Properties
  Accessible surface: 481.985  Positive charged surface: 293.831  Negative charged surface: 188.154  Volume: 226.625
  Hydrophobic surface: 234.195  Hydrophilic surface: 247.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00837254
CHEMDIV-ZINC00190089