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


VITASM-ZINC04724899

 MMsINC code: MMs03961268
Type: Neutral
Formula: C12H19NO6
SMILES:   O(C(=O)C1CCN(CC1)C(=O)COCC(O)=O)CC
InChI:   InChI=1/C12H19NO6/c1-2-19-12(17)9-3-5-13(6-4-9)10(14)7-18-8-11(15)16/h9H,2-8H2,1H3,(H,15,16)

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)=44.3641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.285 g/mol  logS: -0.83984  SlogP: -0.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044647  Sterimol/B1: 2.38405  Sterimol/B2: 3.22066  Sterimol/B3: 3.61032
  Sterimol/B4: 6.40444  Sterimol/L: 18.0617 
 
 Surface and Volume Properties
  Accessible surface: 524.42  Positive charged surface: 381.369  Negative charged surface: 143.051  Volume: 252.625
  Hydrophobic surface: 324.665  Hydrophilic surface: 199.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03961269
VITASM-ZINC04724899