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


PUBCHEM-ZINC03622262

 MMsINC code: MMs03024605
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C16H25NO3/c1-5-6-13-7-8-15(16(9-13)19-4)20-11-14(18)10-17-12(2)3/h5,7-9,12,14,17-18H,1,6,10-11H2,2-4H3/t14-/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)=77.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -3.17607  SlogP: 2.16137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424147  Sterimol/B1: 2.4884  Sterimol/B2: 4.24866  Sterimol/B3: 4.54289
  Sterimol/B4: 5.70239  Sterimol/L: 18.3542 
 
 Surface and Volume Properties
  Accessible surface: 593.838  Positive charged surface: 436.063  Negative charged surface: 157.774  Volume: 298.875
  Hydrophobic surface: 435.025  Hydrophilic surface: 158.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03024606
PUBCHEM-ZINC03622262