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


PUBCHEM-ZINC05751072

 MMsINC code: MMs03370585
Type: Neutral
Formula: C18H24N2O5
SMILES:   OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)C
InChI:   InChI=1/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m1/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)=102.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.32647  SlogP: 1.12607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924025  Sterimol/B1: 3.10268  Sterimol/B2: 4.07065  Sterimol/B3: 5.01065
  Sterimol/B4: 6.84046  Sterimol/L: 16.6983 
 
 Surface and Volume Properties
  Accessible surface: 612.978  Positive charged surface: 391.617  Negative charged surface: 221.362  Volume: 332
  Hydrophobic surface: 408.149  Hydrophilic surface: 204.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03370586
PUBCHEM-ZINC05751072