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


NCID-ZINC04934091

 MMsINC code: MMs02416936
Type: Neutral
Formula: C13H16N2O7
SMILES:   Oc1c([N+](=O)[O-])c(ccc1C)C(=O)NC(C(O)C)C(OC)=O
InChI:   InChI=1/C13H16N2O7/c1-6-4-5-8(10(11(6)17)15(20)21)12(18)14-9(7(2)16)13(19)22-3/h4-5,7,9,16-17H,1-3H3,(H,14,18)/t7-,9+/m0/s1

Download   format file 
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)=91.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.278 g/mol  logS: -2.6526  SlogP: 0.26102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586762  Sterimol/B1: 2.80621  Sterimol/B2: 2.93702  Sterimol/B3: 4.37057
  Sterimol/B4: 6.3612  Sterimol/L: 15.5115 
 
 Surface and Volume Properties
  Accessible surface: 527.529  Positive charged surface: 311.902  Negative charged surface: 215.627  Volume: 265
  Hydrophobic surface: 316.925  Hydrophilic surface: 210.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.