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


PUBCHEM-ZINC02748702

 MMsINC code: MMs02916114
Type: Neutral
Formula: C14H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CC(CCC1)C
InChI:   InChI=1/C14H23NO3/c1-10-5-4-8-15(9-10)13(16)11-6-2-3-7-12(11)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/t10-,11+,12+/m1/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)=19.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.70466  SlogP: 2.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177221  Sterimol/B1: 2.23679  Sterimol/B2: 2.2555  Sterimol/B3: 5.21029
  Sterimol/B4: 6.90544  Sterimol/L: 12.2458 
 
 Surface and Volume Properties
  Accessible surface: 469.194  Positive charged surface: 356.87  Negative charged surface: 112.324  Volume: 255.75
  Hydrophobic surface: 355.721  Hydrophilic surface: 113.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02916115
PUBCHEM-ZINC02748702