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


NCID-ZINC01866137

 MMsINC code: MMs02375242
Type: Neutral
Formula: C10H15NO5
SMILES:   O1C(=CC(NC(=O)C)CC1OC)C(OC)=O
InChI:   InChI=1/C10H15NO5/c1-6(12)11-7-4-8(10(13)15-3)16-9(5-7)14-2/h4,7,9H,5H2,1-3H3,(H,11,12)/t7-,9+/m0/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)=18.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.232 g/mol  logS: -1.14485  SlogP: -0.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059618  Sterimol/B1: 2.66253  Sterimol/B2: 3.59179  Sterimol/B3: 4.27882
  Sterimol/B4: 6.4073  Sterimol/L: 13.3316 
 
 Surface and Volume Properties
  Accessible surface: 458.941  Positive charged surface: 351.697  Negative charged surface: 107.244  Volume: 212.25
  Hydrophobic surface: 342.184  Hydrophilic surface: 116.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.