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


CHEMBRIDGE-ZINC02473744

 MMsINC code: MMs00709988
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NC(CCCCC(O)=O)C(N1)C
InChI:   InChI=1/C9H16N2O3/c1-6-7(11-9(14)10-6)4-2-3-5-8(12)13/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t6-,7-/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)=-7.28249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.56345  SlogP: 0.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686462  Sterimol/B1: 2.35502  Sterimol/B2: 2.46511  Sterimol/B3: 3.56243
  Sterimol/B4: 6.12301  Sterimol/L: 13.9643 
 
 Surface and Volume Properties
  Accessible surface: 426.636  Positive charged surface: 299.136  Negative charged surface: 127.5  Volume: 191.75
  Hydrophobic surface: 201.488  Hydrophilic surface: 225.148
 
 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


MMs00709989
CHEMBRIDGE-ZINC02473744