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


IBS-ZINC02232976

 MMsINC code: MMs01810946
Type: Neutral
Formula: C10H13NO5
SMILES:   o1cccc1CNC(CC(O)=O)C(OC)=O
InChI:   InChI=1/C10H13NO5/c1-15-10(14)8(5-9(12)13)11-6-7-3-2-4-16-7/h2-4,8,11H,5-6H2,1H3,(H,12,13)/t8-/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)=32.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -1.16288  SlogP: 0.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701267  Sterimol/B1: 2.31394  Sterimol/B2: 3.0562  Sterimol/B3: 3.18369
  Sterimol/B4: 8.26062  Sterimol/L: 13.5286 
 
 Surface and Volume Properties
  Accessible surface: 453.178  Positive charged surface: 292.818  Negative charged surface: 160.36  Volume: 207
  Hydrophobic surface: 306.252  Hydrophilic surface: 146.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01810947
IBS-ZINC02232976