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


NCID-ZINC01590438

 MMsINC code: MMs02245391
Type: Neutral
Formula: C9H11NO5
SMILES:   O1C2C(CC3OC23)C(NC(OC)=O)C1=O
InChI:   InChI=1/C9H11NO5/c1-13-9(12)10-5-3-2-4-7(14-4)6(3)15-8(5)11/h3-7H,2H2,1H3,(H,10,12)/t3-,4+,5-,6+,7+/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)=31.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -1.11536  SlogP: -0.5763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0911268  Sterimol/B1: 2.87369  Sterimol/B2: 3.61303  Sterimol/B3: 3.63774
  Sterimol/B4: 3.89612  Sterimol/L: 12.9534 
 
 Surface and Volume Properties
  Accessible surface: 394.123  Positive charged surface: 263.646  Negative charged surface: 130.476  Volume: 181.125
  Hydrophobic surface: 247.152  Hydrophilic surface: 146.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.