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


PUBCHEM-ZINC02564756

 MMsINC code: MMs02901713
Type: Neutral
Formula: C17H21NO5
SMILES:   O(C(=O)c1cc(O)ccc1)C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C17H21NO5/c1-18-11-6-7-13(18)15(17(21)22-2)14(9-11)23-16(20)10-4-3-5-12(19)8-10/h3-5,8,11,13-15,19H,6-7,9H2,1-2H3/t11-,13+,14+,15-/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)=87.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.37019  SlogP: 1.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201316  Sterimol/B1: 2.49739  Sterimol/B2: 3.57215  Sterimol/B3: 4.8116
  Sterimol/B4: 8.34603  Sterimol/L: 14.3398 
 
 Surface and Volume Properties
  Accessible surface: 535.798  Positive charged surface: 389.848  Negative charged surface: 145.949  Volume: 299.375
  Hydrophobic surface: 427.161  Hydrophilic surface: 108.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02901714
PUBCHEM-ZINC02564756