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


FDA-ZINC00057401

 MMsINC code: MMs01725084
Type: Neutral
Formula: C16H25NO3
SMILES:   O(C(=O)C)c1cc(C(C)C)c(OCCN(C)C)cc1C
InChI:   InChI=1/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

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)=80.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -3.03805  SlogP: 2.98412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10408  Sterimol/B1: 2.13039  Sterimol/B2: 2.92845  Sterimol/B3: 4.73865
  Sterimol/B4: 8.4971  Sterimol/L: 15.6952 
 
 Surface and Volume Properties
  Accessible surface: 569.227  Positive charged surface: 433.612  Negative charged surface: 135.614  Volume: 296.125
  Hydrophobic surface: 490.492  Hydrophilic surface: 78.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01725085
FDA-ZINC00057401