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


PUBCHEM-ZINC03735058

 MMsINC code: MMs03063311
Type: Neutral
Formula: C18H29NO3
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C1NCCCCC1
InChI:   InChI=1/C18H29NO3/c1-4-20-16-12-14(15-10-8-7-9-11-19-15)13-17(21-5-2)18(16)22-6-3/h12-13,15,19H,4-11H2,1-3H3/t15-/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)=81.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.21407  SlogP: 4.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806003  Sterimol/B1: 2.50506  Sterimol/B2: 3.3275  Sterimol/B3: 4.45873
  Sterimol/B4: 11.5868  Sterimol/L: 15.127 
 
 Surface and Volume Properties
  Accessible surface: 612.674  Positive charged surface: 482.939  Negative charged surface: 129.735  Volume: 325.75
  Hydrophobic surface: 522.252  Hydrophilic surface: 90.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03063312
PUBCHEM-ZINC03735058