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


ENAMINE-ZINC03884587

 MMsINC code: MMs01526688
Type: Neutral
Formula: C14H18N2O4
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C14H18N2O4/c1-9-5-10(2)8-15(7-9)12-4-3-11(14(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/t9-,10-/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)=118.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -3.22961  SlogP: 2.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140331  Sterimol/B1: 2.92052  Sterimol/B2: 3.28186  Sterimol/B3: 4.47789
  Sterimol/B4: 6.22105  Sterimol/L: 13.8343 
 
 Surface and Volume Properties
  Accessible surface: 482.285  Positive charged surface: 299.364  Negative charged surface: 182.921  Volume: 258.875
  Hydrophobic surface: 282.254  Hydrophilic surface: 200.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01526689
ENAMINE-ZINC03884587