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


COMGENEX-ZINC06775469

 MMsINC code: MMs01207631
Type: Neutral
Formula: C17H20N2O4
SMILES:   OC(=O)CC(C1CCCCC1)c1c2cc([N+](=O)[O-])ccc2[nH]c1
InChI:   InChI=1/C17H20N2O4/c20-17(21)9-13(11-4-2-1-3-5-11)15-10-18-16-7-6-12(19(22)23)8-14(15)16/h6-8,10-11,13,18H,1-5,9H2,(H,20,21)/t13-/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)=51.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -5.36708  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236791  Sterimol/B1: 3.45385  Sterimol/B2: 4.55981  Sterimol/B3: 5.30019
  Sterimol/B4: 7.50519  Sterimol/L: 13.608 
 
 Surface and Volume Properties
  Accessible surface: 533.697  Positive charged surface: 320.582  Negative charged surface: 212.865  Volume: 294.125
  Hydrophobic surface: 330.998  Hydrophilic surface: 202.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01207632
COMGENEX-ZINC06775469