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


CHEMBRIDGE-ZINC03003614

 MMsINC code: MMs00751543
Type: Neutral
Formula: C15H23NO3
SMILES:   O(CCOCCNCC=C)c1cc(OCC)ccc1
InChI:   InChI=1/C15H23NO3/c1-3-8-16-9-10-17-11-12-19-15-7-5-6-14(13-15)18-4-2/h3,5-7,13,16H,1,4,8-12H2,2H3

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)=56.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.21866  SlogP: 2.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801785  Sterimol/B1: 2.39089  Sterimol/B2: 2.67615  Sterimol/B3: 5.49836
  Sterimol/B4: 6.89652  Sterimol/L: 18.3331 
 
 Surface and Volume Properties
  Accessible surface: 598.174  Positive charged surface: 437.96  Negative charged surface: 160.215  Volume: 285.125
  Hydrophobic surface: 485.189  Hydrophilic surface: 112.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00751544
CHEMBRIDGE-ZINC03003614