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


PUBCHEM-ZINC06592141

 MMsINC code: MMs03810943
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)NCCCCC)C(CC)C
InChI:   InChI=1/C12H24N2O3/c1-4-6-7-8-13-12(17)14-10(11(15)16)9(3)5-2/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-,10-/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)=5.40607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.40556  SlogP: 1.9751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408686  Sterimol/B1: 2.9646  Sterimol/B2: 3.27529  Sterimol/B3: 3.51275
  Sterimol/B4: 4.41203  Sterimol/L: 18.0994 
 
 Surface and Volume Properties
  Accessible surface: 517.883  Positive charged surface: 381.373  Negative charged surface: 136.51  Volume: 256.125
  Hydrophobic surface: 328.226  Hydrophilic surface: 189.657
 
 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


MMs03810944
PUBCHEM-ZINC06592141