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


BACHEM-ZINC02572075

 MMsINC code: MMs00484444
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)C(NC(=O)C)C(CC)C)C
InChI:   InChI=1/C9H17NO3/c1-5-6(2)8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t6-,8-/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)=37.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.42461  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163322  Sterimol/B1: 2.46012  Sterimol/B2: 2.9531  Sterimol/B3: 3.81099
  Sterimol/B4: 7.15106  Sterimol/L: 11.7227 
 
 Surface and Volume Properties
  Accessible surface: 411.339  Positive charged surface: 289.178  Negative charged surface: 122.161  Volume: 191.375
  Hydrophobic surface: 300.942  Hydrophilic surface: 110.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.