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


AURORAFEINCHEMIE-ZINC02112807

 MMsINC code: MMs00450473
Type: Neutral
Formula: C21H26N2O7
SMILES:   O1c2c(ccc(OCC(=O)NCC(=O)NC(C(CC)C)C(O)=O)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C21H26N2O7/c1-5-11(2)19(20(26)27)23-17(24)9-22-18(25)10-29-14-6-7-15-12(3)13(4)21(28)30-16(15)8-14/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t11-,19-/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)=123.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.446 g/mol  logS: -4.75568  SlogP: 1.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165146  Sterimol/B1: 2.46102  Sterimol/B2: 3.80072  Sterimol/B3: 4.57234
  Sterimol/B4: 5.46557  Sterimol/L: 23.9188 
 
 Surface and Volume Properties
  Accessible surface: 719.172  Positive charged surface: 450.568  Negative charged surface: 268.605  Volume: 387.375
  Hydrophobic surface: 448.535  Hydrophilic surface: 270.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00450474
AURORAFEINCHEMIE-ZINC02112807