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


PUBCHEM-ZINC06468468

 MMsINC code: MMs03750093
Type: Neutral
Formula: C17H24N2O8
SMILES:   O1C(C(NC(=O)C(N)Cc2ccc(O)cc2)C(O)=O)C(O)C(O)C(O)C1C
InChI:   InChI=1/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10-,11+,12+,13+,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)=127.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.385 g/mol  logS: -0.9288  SlogP: -2.29863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118829  Sterimol/B1: 2.15993  Sterimol/B2: 2.94784  Sterimol/B3: 6.37609
  Sterimol/B4: 6.90055  Sterimol/L: 15.3461 
 
 Surface and Volume Properties
  Accessible surface: 615.372  Positive charged surface: 412.689  Negative charged surface: 202.684  Volume: 338.25
  Hydrophobic surface: 301.231  Hydrophilic surface: 314.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.