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


FDA-ZINC03830375

 MMsINC code: MMs01726172
Type: Neutral
Formula: C20H31NO3
SMILES:   O(C(=O)C1(CCCC1)c1ccccc1)CCOCCN(CC)CC
InChI:   InChI=1/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

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)=99.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.472 g/mol  logS: -3.85497  SlogP: 3.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801412  Sterimol/B1: 3.09961  Sterimol/B2: 4.20859  Sterimol/B3: 4.43882
  Sterimol/B4: 6.48466  Sterimol/L: 16.567 
 
 Surface and Volume Properties
  Accessible surface: 616.302  Positive charged surface: 452.623  Negative charged surface: 163.679  Volume: 356
  Hydrophobic surface: 554.684  Hydrophilic surface: 61.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01726173
FDA-ZINC03830375