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


ACROSORGANICS-ZINC02379285

 MMsINC code: MMs00013353
Type: Neutral
Formula: C15H22N2O5
SMILES:   O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(C(O)=O)CO
InChI:   InChI=1/C15H22N2O5/c1-15(2,3)22-14(21)16-17(12(10-18)13(19)20)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,16,21)(H,19,20)/t12-/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)=100.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -2.15563  SlogP: 1.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242687  Sterimol/B1: 2.92109  Sterimol/B2: 4.78254  Sterimol/B3: 4.80173
  Sterimol/B4: 6.47233  Sterimol/L: 11.8063 
 
 Surface and Volume Properties
  Accessible surface: 518.54  Positive charged surface: 357.121  Negative charged surface: 161.419  Volume: 295.875
  Hydrophobic surface: 326.061  Hydrophilic surface: 192.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00013354
ACROSORGANICS-ZINC02379285