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


AURORAFEINCHEMIE-ZINC03881576

 MMsINC code: MMs00457554
Type: Neutral
Formula: C10H19NO3
SMILES:   O1CCC(CC1(C)C)C(N)CC(O)=O
InChI:   InChI=1/C10H19NO3/c1-10(2)6-7(3-4-14-10)8(11)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8+/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)=36.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -0.58543  SlogP: 0.9936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134478  Sterimol/B1: 2.56287  Sterimol/B2: 2.92778  Sterimol/B3: 4.0776
  Sterimol/B4: 5.48429  Sterimol/L: 13.1262 
 
 Surface and Volume Properties
  Accessible surface: 404.385  Positive charged surface: 294.427  Negative charged surface: 109.959  Volume: 201.375
  Hydrophobic surface: 221.956  Hydrophilic surface: 182.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.