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


ENAMINE-ZINC05391188

 MMsINC code: MMs01608682
Type: Neutral
Formula: C21H22N2O7
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OC(C(=O)Nc1c(cc(cc1C)C)C)C)=
O
InChI:   InChI=1/C21H22N2O7/c1-11-7-12(2)19(13(3)8-11)22-20(24)14(4)30-21(25)15-9-17-18(29-6-5-28-17)10-16(15)23(26)27/h7-10,14H,5-6H2,1-4H3,(H,22,24)/t14-/m1/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)=133.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -5.92494  SlogP: 3.47526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986142  Sterimol/B1: 2.47401  Sterimol/B2: 4.22703  Sterimol/B3: 4.97942
  Sterimol/B4: 7.07838  Sterimol/L: 19.17 
 
 Surface and Volume Properties
  Accessible surface: 679.998  Positive charged surface: 408.729  Negative charged surface: 271.269  Volume: 373.125
  Hydrophobic surface: 523.553  Hydrophilic surface: 156.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.