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


PUBCHEM-ZINC04531859

 MMsINC code: MMs03130022
Type: Neutral
Formula: C12H17NO4
SMILES:   O1CC(O)C(O)C(O)C1Nc1ccc(cc1)C
InChI:   InChI=1/C12H17NO4/c1-7-2-4-8(5-3-7)13-12-11(16)10(15)9(14)6-17-12/h2-5,9-16H,6H2,1H3/t9-,10-,11-,12+/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)=94.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.21985  SlogP: -0.15408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694034  Sterimol/B1: 3.04079  Sterimol/B2: 3.09354  Sterimol/B3: 3.57462
  Sterimol/B4: 4.71577  Sterimol/L: 14.0981 
 
 Surface and Volume Properties
  Accessible surface: 452.823  Positive charged surface: 314.146  Negative charged surface: 138.677  Volume: 224.875
  Hydrophobic surface: 313.818  Hydrophilic surface: 139.005
 
 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.