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


CHEMBRIDGE-ZINC04868499

 MMsINC code: MMs00806471
Type: Neutral
Formula: C18H27NO3
SMILES:   O1C(CN(CC1C)CCCCOc1ccccc1C(=O)C)C
InChI:   InChI=1/C18H27NO3/c1-14-12-19(13-15(2)22-14)10-6-7-11-21-18-9-5-4-8-17(18)16(3)20/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t14-,15-/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)=94.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.99486  SlogP: 3.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498221  Sterimol/B1: 2.20241  Sterimol/B2: 3.9169  Sterimol/B3: 5.47154
  Sterimol/B4: 5.88746  Sterimol/L: 17.1457 
 
 Surface and Volume Properties
  Accessible surface: 608.413  Positive charged surface: 437.694  Negative charged surface: 170.719  Volume: 321.875
  Hydrophobic surface: 518.286  Hydrophilic surface: 90.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00806472
CHEMBRIDGE-ZINC04868499