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


PUBCHEM-ZINC03651617

 MMsINC code: MMs03034204
Type: Neutral
Formula: C10H17NO3
SMILES:   O(C(=O)CC(=O)C1NCCCC1)CC
InChI:   InChI=1/C10H17NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h8,11H,2-7H2,1H3/t8-/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)=26.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.06028  SlogP: 0.6508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043682  Sterimol/B1: 2.81185  Sterimol/B2: 3.17964  Sterimol/B3: 3.30984
  Sterimol/B4: 3.96691  Sterimol/L: 15.1353 
 
 Surface and Volume Properties
  Accessible surface: 432.115  Positive charged surface: 329.376  Negative charged surface: 102.739  Volume: 199.625
  Hydrophobic surface: 322.808  Hydrophilic surface: 109.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03034205
PUBCHEM-ZINC03651617