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


IFLAB-ZINC04275840

 MMsINC code: MMs02034503
Type: Neutral
Formula: C16H23NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(ccc1C)C
InChI:   InChI=1/C16H23NO6/c1-8-4-5-9(2)11(6-8)22-16-13(17-10(3)19)15(21)14(20)12(7-18)23-16/h4-6,12-16,18,20-21H,7H2,1-3H3,(H,17,19)/t12-,13-,14+,15-,16-/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)=103.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.361 g/mol  logS: -1.81417  SlogP: -0.37406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172853  Sterimol/B1: 2.23282  Sterimol/B2: 3.8183  Sterimol/B3: 5.42164
  Sterimol/B4: 9.13135  Sterimol/L: 13.1772 
 
 Surface and Volume Properties
  Accessible surface: 557.527  Positive charged surface: 384.203  Negative charged surface: 173.324  Volume: 303.875
  Hydrophobic surface: 399.761  Hydrophilic surface: 157.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.