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


ENAMINE-ZINC07015244

 MMsINC code: MMs01720569
Type: Ionized
Formula: C18H28NO5+
SMILES:   O(CC(O)C[NH2+]C1CCC(O)CC1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C18H27NO5/c1-12(20)13-3-8-17(18(9-13)23-2)24-11-16(22)10-19-14-4-6-15(21)7-5-14/h3,8-9,14-16,19,21-22H,4-7,10-11H2,1-2H3/p+1/t14-,15-,16-/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)=73.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.424 g/mol  logS: -2.0913  SlogP: 0.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333329  Sterimol/B1: 2.0783  Sterimol/B2: 3.39658  Sterimol/B3: 3.81477
  Sterimol/B4: 8.35973  Sterimol/L: 19.8349 
 
 Surface and Volume Properties
  Accessible surface: 641.164  Positive charged surface: 490.807  Negative charged surface: 150.357  Volume: 337
  Hydrophobic surface: 493.303  Hydrophilic surface: 147.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01720568
ENAMINE-ZINC07015244