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


CHEMDIV-ZINC03175444

 MMsINC code: MMs00910154
Type: Neutral
Formula: C17H32N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H32N2O5/c1-10(2)8-12(19-16(23)24-17(5,6)7)14(20)18-13(15(21)22)9-11(3)4/h10-13H,8-9H2,1-7H3,(H,18,20)(H,19,23)(H,21,22)/t12-,13+/m0/s1

Download   format file 
Drug Similarity  |  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)=67.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.452 g/mol  logS: -4.10881  SlogP: 2.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884495  Sterimol/B1: 2.0654  Sterimol/B2: 3.89775  Sterimol/B3: 3.92004
  Sterimol/B4: 9.22564  Sterimol/L: 16.7257 
 
 Surface and Volume Properties
  Accessible surface: 636.736  Positive charged surface: 431.675  Negative charged surface: 205.06  Volume: 351.25
  Hydrophobic surface: 360.096  Hydrophilic surface: 276.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00910155
CHEMDIV-ZINC03175444