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


NCID-ZINC01657651

 MMsINC code: MMs02295739
Type: Neutral
Formula: C15H21NO3
SMILES:   O1CC2(COC1(OC2)c1cc(N)ccc1)C(C)(C)C
InChI:   InChI=1/C15H21NO3/c1-13(2,3)14-8-17-15(18-9-14,19-10-14)11-5-4-6-12(16)7-11/h4-7H,8-10,16H2,1-3H3/t14-,15-

Download   format file 
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)=67.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -3.7406  SlogP: 2.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876671  Sterimol/B1: 2.37113  Sterimol/B2: 3.6325  Sterimol/B3: 4.55082
  Sterimol/B4: 4.90128  Sterimol/L: 13.9589 
 
 Surface and Volume Properties
  Accessible surface: 472.314  Positive charged surface: 318.763  Negative charged surface: 153.551  Volume: 258.625
  Hydrophobic surface: 338.726  Hydrophilic surface: 133.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.