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


ACROSORGANICS-ZINC00056437

 MMsINC code: MMs00003116
Type: Neutral
Formula: C10H17NO4
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/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)=45.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -1.26379  SlogP: 1.4705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118466  Sterimol/B1: 2.23969  Sterimol/B2: 4.39027  Sterimol/B3: 4.54945
  Sterimol/B4: 4.91146  Sterimol/L: 11.9437 
 
 Surface and Volume Properties
  Accessible surface: 429.919  Positive charged surface: 310.348  Negative charged surface: 119.571  Volume: 207.375
  Hydrophobic surface: 286.313  Hydrophilic surface: 143.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00003117
ACROSORGANICS-ZINC00056437