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


PUBCHEM-ZINC06482440

 MMsINC code: MMs03758789
Type: Neutral
Formula: C17H21NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,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)=87.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -2.73214  SlogP: 1.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226722  Sterimol/B1: 2.24045  Sterimol/B2: 3.65595  Sterimol/B3: 4.56877
  Sterimol/B4: 8.57971  Sterimol/L: 13.6601 
 
 Surface and Volume Properties
  Accessible surface: 518.512  Positive charged surface: 371.952  Negative charged surface: 146.56  Volume: 292
  Hydrophobic surface: 462.154  Hydrophilic surface: 56.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03758790
PUBCHEM-ZINC06482440