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


PUBCHEM-ZINC05068097

 MMsINC code: MMs03196739
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CNC1CCCC1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C18H29NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3/t16-/m0/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)=70.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.62041  SlogP: 3.39032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512994  Sterimol/B1: 1.969  Sterimol/B2: 3.43791  Sterimol/B3: 3.92364
  Sterimol/B4: 8.91548  Sterimol/L: 16.7387 
 
 Surface and Volume Properties
  Accessible surface: 613.017  Positive charged surface: 450.095  Negative charged surface: 162.922  Volume: 318.125
  Hydrophobic surface: 518.522  Hydrophilic surface: 94.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03196740
PUBCHEM-ZINC05068097