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


PUBCHEM-ZINC01081594

 MMsINC code: MMs02765982
Type: Neutral
Formula: C13H19NO4
SMILES:   O1C(CO)C(O)C(O)C1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C13H19NO4/c1-7-3-4-9(5-8(7)2)14-13-12(17)11(16)10(6-15)18-13/h3-5,10-17H,6H2,1-2H3/t10-,11-,12+,13-/m1/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)=96.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.69377  SlogP: 0.15434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111457  Sterimol/B1: 2.59758  Sterimol/B2: 3.87954  Sterimol/B3: 4.69541
  Sterimol/B4: 5.47128  Sterimol/L: 14.0766 
 
 Surface and Volume Properties
  Accessible surface: 493.709  Positive charged surface: 328.657  Negative charged surface: 165.052  Volume: 243
  Hydrophobic surface: 335.101  Hydrophilic surface: 158.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.