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


PUBCHEM-ZINC03704373

 MMsINC code: MMs03050499
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1NCC(C1)C
InChI:   InChI=1/C14H21NO3/c1-9-5-11(15-8-9)10-6-12(16-2)14(18-4)13(7-10)17-3/h6-7,9,11,15H,5,8H2,1-4H3/t9-,11-/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)=80.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.03067  SlogP: 2.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128309  Sterimol/B1: 2.35164  Sterimol/B2: 5.15184  Sterimol/B3: 5.17055
  Sterimol/B4: 6.02248  Sterimol/L: 13.5282 
 
 Surface and Volume Properties
  Accessible surface: 500.965  Positive charged surface: 437.694  Negative charged surface: 63.2709  Volume: 257.75
  Hydrophobic surface: 434.249  Hydrophilic surface: 66.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03050500
PUBCHEM-ZINC03704373