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


NCID-ZINC01576287

 MMsINC code: MMs02234874
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C(NC=O)C(CC)C
InChI:   InChI=1/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/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)=26.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.9012  SlogP: 0.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240373  Sterimol/B1: 2.61625  Sterimol/B2: 2.69983  Sterimol/B3: 3.8565
  Sterimol/B4: 4.86349  Sterimol/L: 10.685 
 
 Surface and Volume Properties
  Accessible surface: 342.719  Positive charged surface: 235.193  Negative charged surface: 107.527  Volume: 154.125
  Hydrophobic surface: 157.368  Hydrophilic surface: 185.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02234875
NCID-ZINC01576287