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


PEAKDALE-ZINC01498922

 MMsINC code: MMs02611148
Type: Neutral
Formula: C15H25NO4
SMILES:   O1C(CN(CC1C)C(=O)CC1(CCCC1)CC(O)=O)C
InChI:   InChI=1/C15H25NO4/c1-11-9-16(10-12(2)20-11)13(17)7-15(8-14(18)19)5-3-4-6-15/h11-12H,3-10H2,1-2H3,(H,18,19)/t11-,12-/m0/s1

Download   format file 
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)=72.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.368 g/mol  logS: -2.52331  SlogP: 2.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229717  Sterimol/B1: 3.39624  Sterimol/B2: 3.48198  Sterimol/B3: 4.8104
  Sterimol/B4: 5.82512  Sterimol/L: 12.5878 
 
 Surface and Volume Properties
  Accessible surface: 511.279  Positive charged surface: 379.4  Negative charged surface: 131.879  Volume: 278.625
  Hydrophobic surface: 367.542  Hydrophilic surface: 143.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02611149
PEAKDALE-ZINC01498922