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


PUBCHEM-ZINC05360219

 MMsINC code: MMs03248337
Type: Neutral
Formula: C10H17NO5
SMILES:   OC(=O)C(NC(=O)CC(C)C)CCC(O)=O
InChI:   InChI=1/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/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)=18.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -1.07805  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569737  Sterimol/B1: 2.6382  Sterimol/B2: 3.28875  Sterimol/B3: 4.67581
  Sterimol/B4: 5.41066  Sterimol/L: 13.5344 
 
 Surface and Volume Properties
  Accessible surface: 464.148  Positive charged surface: 306.936  Negative charged surface: 157.212  Volume: 217.5
  Hydrophobic surface: 207.807  Hydrophilic surface: 256.341
 
 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


MMs03248338
PUBCHEM-ZINC05360219