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


PUBCHEM-ZINC04097230

 MMsINC code: MMs03090349
Type: Neutral
Formula: C14H23N3O6
SMILES:   O1C2N(CC1CC(O)C(NC(=O)C(N)C(C)C)C(O)=O)C(=O)C2
InChI:   InChI=1/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8+,10-,11-,12-/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)=137.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.353 g/mol  logS: -0.44984  SlogP: -1.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123787  Sterimol/B1: 2.3367  Sterimol/B2: 3.88457  Sterimol/B3: 5.64905
  Sterimol/B4: 6.3522  Sterimol/L: 15.5796 
 
 Surface and Volume Properties
  Accessible surface: 556.555  Positive charged surface: 336.637  Negative charged surface: 161.626  Volume: 297.625
  Hydrophobic surface: 273.6  Hydrophilic surface: 282.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.