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


ENAMINE-ZINC01634062

 MMsINC code: MMs01243086
Type: Neutral
Formula: C16H17NO3
SMILES:   O(C)c1ccc(cc1)/C(/NO)=C/c1ccc(OC)cc1
InChI:   InChI=1/C16H17NO3/c1-19-14-7-3-12(4-8-14)11-16(17-18)13-5-9-15(20-2)10-6-13/h3-11,17-18H,1-2H3/b16-11-

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)=132.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -3.29322  SlogP: 3.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367386  Sterimol/B1: 2.5021  Sterimol/B2: 3.74802  Sterimol/B3: 3.92972
  Sterimol/B4: 4.26143  Sterimol/L: 18.1358 
 
 Surface and Volume Properties
  Accessible surface: 514.121  Positive charged surface: 364.12  Negative charged surface: 150.001  Volume: 269
  Hydrophobic surface: 441.841  Hydrophilic surface: 72.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.