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


PUBCHEM-ZINC02464359

 MMsINC code: MMs02888370
Type: Neutral
Formula: C10H17NO4
SMILES:   O(C(=O)C1N(C1)C(CC)C(OC)=O)CC
InChI:   InChI=1/C10H17NO4/c1-4-7(9(12)14-3)11-6-8(11)10(13)15-5-2/h7-8H,4-6H2,1-3H3/t7-,8+,11-/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)=80.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -1.3098  SlogP: 0.1853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.394719  Sterimol/B1: 2.4799  Sterimol/B2: 4.48273  Sterimol/B3: 4.71075
  Sterimol/B4: 6.49051  Sterimol/L: 11.2167 
 
 Surface and Volume Properties
  Accessible surface: 430.709  Positive charged surface: 316.134  Negative charged surface: 114.575  Volume: 212.875
  Hydrophobic surface: 326.38  Hydrophilic surface: 104.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.