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


ENAMINE-ZINC07015540

 MMsINC code: MMs01720671
Type: Neutral
Formula: C20H32NO3+
SMILES:   O(CC(O)C[NH+](C)C1CCCCC1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C20H31NO3/c1-4-8-16-11-12-19(20(13-16)23-3)24-15-18(22)14-21(2)17-9-6-5-7-10-17/h4,8,11-13,17-18,22H,5-7,9-10,14-15H2,1-3H3/p+1/b8-4+/t18-/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)=70.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.48 g/mol  logS: -4.05483  SlogP: 2.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046917  Sterimol/B1: 2.34597  Sterimol/B2: 3.46841  Sterimol/B3: 4.26064
  Sterimol/B4: 8.38919  Sterimol/L: 19.9433 
 
 Surface and Volume Properties
  Accessible surface: 666.382  Positive charged surface: 533.113  Negative charged surface: 133.269  Volume: 362.625
  Hydrophobic surface: 596.908  Hydrophilic surface: 69.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01720672
ENAMINE-ZINC07015540