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


NCID-ZINC05028417

 MMsINC code: MMs02429618
Type: Neutral
Formula: C25H23N3O7
SMILES:   O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C25H23N3O7/c29-23(35-21-13-11-20(12-14-21)28(32)33)16-26-24(30)22(15-18-7-3-1-4-8-18)27-25(31)34-17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,26,30)(H,27,31)/t22-/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)=121.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.473 g/mol  logS: -6.5405  SlogP: 3.42047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354072  Sterimol/B1: 2.25109  Sterimol/B2: 3.56194  Sterimol/B3: 3.94661
  Sterimol/B4: 9.15843  Sterimol/L: 23.9755 
 
 Surface and Volume Properties
  Accessible surface: 788.202  Positive charged surface: 417.324  Negative charged surface: 370.877  Volume: 434.375
  Hydrophobic surface: 580.216  Hydrophilic surface: 207.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.