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


NCID-ZINC01724242

 MMsINC code: MMs02348255
Type: Neutral
Formula: C18H31NO3
SMILES:   Oc1ccc(cc1CN(CC(O)C)CC(O)C)C(CC)(C)C
InChI:   InChI=1/C18H31NO3/c1-6-18(4,5)16-7-8-17(22)15(9-16)12-19(10-13(2)20)11-14(3)21/h7-9,13-14,20-22H,6,10-12H2,1-5H3/t13-,14-/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)=113.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -3.67852  SlogP: 2.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151246  Sterimol/B1: 3.86646  Sterimol/B2: 3.90756  Sterimol/B3: 4.64832
  Sterimol/B4: 5.97552  Sterimol/L: 15.3262 
 
 Surface and Volume Properties
  Accessible surface: 560.247  Positive charged surface: 412.481  Negative charged surface: 147.766  Volume: 329.375
  Hydrophobic surface: 368.428  Hydrophilic surface: 191.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02348256
NCID-ZINC01724242