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


PUBCHEM-ZINC06230408

 MMsINC code: MMs03625350
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1ccc(cc1)CC1NCC(O)C1O
InChI:   InChI=1/C12H17NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-15H,6-7H2,1H3/t10-,11-,12-/m1/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)=73.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -0.98099  SlogP: -0.06873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676984  Sterimol/B1: 3.10438  Sterimol/B2: 3.21992  Sterimol/B3: 3.56292
  Sterimol/B4: 5.09423  Sterimol/L: 14.0953 
 
 Surface and Volume Properties
  Accessible surface: 454.144  Positive charged surface: 340.279  Negative charged surface: 113.865  Volume: 219.875
  Hydrophobic surface: 330.812  Hydrophilic surface: 123.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03625351
PUBCHEM-ZINC06230408