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


PUBCHEM-ZINC05997421

 MMsINC code: MMs03481416
Type: Neutral
Formula: C20H25NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)CC1CC1
InChI:   InChI=1/C20H25NO4/c1-24-20(23)18-16-10-9-15(21(16)12-13-7-8-13)11-17(18)25-19(22)14-5-3-2-4-6-14/h2-6,13,15-18H,7-12H2,1H3/t15-,16+,17-,18-/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)=76.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.36085  SlogP: 2.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111097  Sterimol/B1: 2.2498  Sterimol/B2: 3.72281  Sterimol/B3: 4.58947
  Sterimol/B4: 7.50996  Sterimol/L: 17.1885 
 
 Surface and Volume Properties
  Accessible surface: 608.796  Positive charged surface: 418.341  Negative charged surface: 190.455  Volume: 339.625
  Hydrophobic surface: 512.687  Hydrophilic surface: 96.109
 
 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


MMs03481417
PUBCHEM-ZINC05997421