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


ENAMINE-ZINC06552542

 MMsINC code: MMs01672360
Type: Neutral
Formula: C17H29NO4
SMILES:   O(CC(O)CN(CCOC)CCOC)c1cc(ccc1)CC
InChI:   InChI=1/C17H29NO4/c1-4-15-6-5-7-17(12-15)22-14-16(19)13-18(8-10-20-2)9-11-21-3/h5-7,12,16,19H,4,8-11,13-14H2,1-3H3/t16-/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)=102.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.422 g/mol  logS: -2.40503  SlogP: 1.58347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759874  Sterimol/B1: 3.9576  Sterimol/B2: 4.05084  Sterimol/B3: 4.352
  Sterimol/B4: 6.1611  Sterimol/L: 16.832 
 
 Surface and Volume Properties
  Accessible surface: 634.209  Positive charged surface: 514.951  Negative charged surface: 119.258  Volume: 328.5
  Hydrophobic surface: 567.5  Hydrophilic surface: 66.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01672361
ENAMINE-ZINC06552542