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


NCID-ZINC01708457

 MMsINC code: MMs02336272
Type: Neutral
Formula: C7H15NO3
SMILES:   O(CC(N)C(O)=O)CCCC
InChI:   InChI=1/C7H15NO3/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/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)=26.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.46458  SlogP: 0.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542382  Sterimol/B1: 2.77841  Sterimol/B2: 3.13711  Sterimol/B3: 3.30185
  Sterimol/B4: 3.6501  Sterimol/L: 13.5479 
 
 Surface and Volume Properties
  Accessible surface: 390.616  Positive charged surface: 293.309  Negative charged surface: 97.307  Volume: 163.625
  Hydrophobic surface: 216.356  Hydrophilic surface: 174.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.