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


CHEMBRIDGE-ZINC00352803

 MMsINC code: MMs00609194
Type: Neutral
Formula: C15H23NO4
SMILES:   O1C2(CCC(C)(C2(C)C)C1=O)C(=O)NCC1OCCC1
InChI:   InChI=1/C15H23NO4/c1-13(2)14(3)6-7-15(13,20-12(14)18)11(17)16-9-10-5-4-8-19-10/h10H,4-9H2,1-3H3,(H,16,17)/t10-,14-,15+/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)=82.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.13108  SlogP: 1.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906964  Sterimol/B1: 2.2923  Sterimol/B2: 3.48145  Sterimol/B3: 4.56743
  Sterimol/B4: 5.93599  Sterimol/L: 15.2794 
 
 Surface and Volume Properties
  Accessible surface: 507.339  Positive charged surface: 358.832  Negative charged surface: 148.507  Volume: 274.375
  Hydrophobic surface: 372.807  Hydrophilic surface: 134.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.