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


IFLAB-ZINC04939701

 MMsINC code: MMs02067278
Type: Neutral
Formula: C16H24N2O7
SMILES:   O(C)c1cc(OC)ccc1NC(=O)CC(NCCOCCO)C(O)=O
InChI:   InChI=1/C16H24N2O7/c1-23-11-3-4-12(14(9-11)24-2)18-15(20)10-13(16(21)22)17-5-7-25-8-6-19/h3-4,9,13,17,19H,5-8,10H2,1-2H3,(H,18,20)(H,21,22)/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)=108.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.375 g/mol  logS: -1.27253  SlogP: 0.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171064  Sterimol/B1: 2.38977  Sterimol/B2: 4.37169  Sterimol/B3: 6.83928
  Sterimol/B4: 7.79703  Sterimol/L: 14.3718 
 
 Surface and Volume Properties
  Accessible surface: 651.633  Positive charged surface: 532.526  Negative charged surface: 119.108  Volume: 330.5
  Hydrophobic surface: 461.587  Hydrophilic surface: 190.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.