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


FDA-ZINC03830271

 MMsINC code: MMs01726058
Type: Tautomer
Formula: C28H31N3O6
SMILES:   O(C(=O)C1C(C(C(OC)=O)=C(N=C1C)C)c1cc([N+](=O)[O-])ccc1)C1CCC
N(C1)Cc1ccccc1
InChI:   InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,25-26H,8,13-14,16-17H2,1-3H3/t23-,25-,26+/m0/s1

Download   format file 
Drug Similarity  
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)=139.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.571 g/mol  logS: -6.04633  SlogP: 4.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236354  Sterimol/B1: 2.24604  Sterimol/B2: 5.38938  Sterimol/B3: 5.98644
  Sterimol/B4: 10.1004  Sterimol/L: 17.2118 
 
 Surface and Volume Properties
  Accessible surface: 761.499  Positive charged surface: 474.668  Negative charged surface: 286.831  Volume: 474.5
  Hydrophobic surface: 622.471  Hydrophilic surface: 139.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01726056
FDA-ZINC03830271