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


PUBCHEM-ZINC06579915

 MMsINC code: MMs03806783
Type: Neutral
Formula: C13H19NO4
SMILES:   OC1C(N(CC1O)Cc1ccccc1)C(O)CO
InChI:   InChI=1/C13H19NO4/c15-8-11(17)12-13(18)10(16)7-14(12)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2/t10-,11-,12+,13+/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)=101.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -0.59501  SlogP: -0.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132229  Sterimol/B1: 2.72337  Sterimol/B2: 4.05752  Sterimol/B3: 5.36611
  Sterimol/B4: 5.88407  Sterimol/L: 12.4942 
 
 Surface and Volume Properties
  Accessible surface: 461.661  Positive charged surface: 318.195  Negative charged surface: 143.466  Volume: 243.125
  Hydrophobic surface: 286.895  Hydrophilic surface: 174.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03806784
PUBCHEM-ZINC06579915