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


PUBCHEM-ZINC06358390

 MMsINC code: MMs03684781
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)C(NC(=O)NC1CCCC1)C(CC)C
InChI:   InChI=1/C12H22N2O3/c1-3-8(2)10(11(15)16)14-12(17)13-9-6-4-5-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,10-/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)=14.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.80206  SlogP: 1.7275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0834452  Sterimol/B1: 2.5064  Sterimol/B2: 3.33785  Sterimol/B3: 3.8134
  Sterimol/B4: 5.81108  Sterimol/L: 15.3054 
 
 Surface and Volume Properties
  Accessible surface: 488.213  Positive charged surface: 354.341  Negative charged surface: 133.873  Volume: 245.125
  Hydrophobic surface: 329.019  Hydrophilic surface: 159.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03684782
PUBCHEM-ZINC06358390