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


CHEMBRIDGE-ZINC04907310

 MMsINC code: MMs00810594
Type: Neutral
Formula: C16H25NO3
SMILES:   O1C(CN(CC1C)CCOc1cc(OCC)ccc1)C
InChI:   InChI=1/C16H25NO3/c1-4-18-15-6-5-7-16(10-15)19-9-8-17-11-13(2)20-14(3)12-17/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3/t13-,14+

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)=80.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.65664  SlogP: 2.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102265  Sterimol/B1: 2.5883  Sterimol/B2: 4.27541  Sterimol/B3: 4.76829
  Sterimol/B4: 6.73217  Sterimol/L: 16.9447 
 
 Surface and Volume Properties
  Accessible surface: 584.782  Positive charged surface: 438.245  Negative charged surface: 146.537  Volume: 292.125
  Hydrophobic surface: 497.616  Hydrophilic surface: 87.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00810595
CHEMBRIDGE-ZINC04907310