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


APOLLO-ZINC02556572

 MMsINC code: MMs00053416
Type: Neutral
Formula: C7H10ClNO5
SMILES:   ClCC(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C7H10ClNO5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/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)=23.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.612 g/mol  logS: -0.60376  SlogP: -0.3406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0941065  Sterimol/B1: 2.58641  Sterimol/B2: 3.28375  Sterimol/B3: 4.75973
  Sterimol/B4: 4.78077  Sterimol/L: 12.6591 
 
 Surface and Volume Properties
  Accessible surface: 407.994  Positive charged surface: 214.586  Negative charged surface: 193.407  Volume: 178.75
  Hydrophobic surface: 114.581  Hydrophilic surface: 293.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00053417
APOLLO-ZINC02556572