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


PUBCHEM-ZINC03704218

 MMsINC code: MMs03050397
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1cc(OC)c(OC)cc1C1NCC(C1)C
InChI:   InChI=1/C14H21NO3/c1-9-5-11(15-8-9)10-6-13(17-3)14(18-4)7-12(10)16-2/h6-7,9,11,15H,5,8H2,1-4H3/t9-,11+/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)=74.2905 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: 0.0920522  Sterimol/B1: 2.45872  Sterimol/B2: 4.70956  Sterimol/B3: 5.03262
  Sterimol/B4: 7.13426  Sterimol/L: 14.223 
 
 Surface and Volume Properties
  Accessible surface: 499.923  Positive charged surface: 442.313  Negative charged surface: 57.6097  Volume: 257.375
  Hydrophobic surface: 436.327  Hydrophilic surface: 63.596
 
 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


MMs03050398
PUBCHEM-ZINC03704218