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


SIAL-ZINC04760795

 MMsINC code: MMs03924768
Type: Neutral
Formula: C9H18N2O3
SMILES:   OC(=O)C(NC(=O)CNC)C(CC)C
InChI:   InChI=1/C9H18N2O3/c1-4-6(2)8(9(13)14)11-7(12)5-10-3/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,8-/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)=50.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.77186  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890229  Sterimol/B1: 2.40717  Sterimol/B2: 2.67289  Sterimol/B3: 3.98622
  Sterimol/B4: 5.60316  Sterimol/L: 14.3774 
 
 Surface and Volume Properties
  Accessible surface: 431.077  Positive charged surface: 325.159  Negative charged surface: 105.919  Volume: 203.375
  Hydrophobic surface: 257.185  Hydrophilic surface: 173.892
 
 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


MMs03924769
SIAL-ZINC04760795