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


ENAMINE-ZINC06937425

 MMsINC code: MMs01713829
Type: Neutral
Formula: C18H29NO5
SMILES:   O1CCCC1COCC(O)CNCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H29NO5/c1-21-17-6-5-14(10-18(17)22-2)7-8-19-11-15(20)12-23-13-16-4-3-9-24-16/h5-6,10,15-16,19-20H,3-4,7-9,11-13H2,1-2H3/t15-,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)=104.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.432 g/mol  logS: -1.92273  SlogP: 1.39237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286835  Sterimol/B1: 2.28875  Sterimol/B2: 2.44398  Sterimol/B3: 4.71838
  Sterimol/B4: 7.14934  Sterimol/L: 22.3743 
 
 Surface and Volume Properties
  Accessible surface: 686.991  Positive charged surface: 567.101  Negative charged surface: 119.89  Volume: 344.625
  Hydrophobic surface: 591.06  Hydrophilic surface: 95.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01713830
ENAMINE-ZINC06937425