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


SIAL-ZINC04799545

 MMsINC code: MMs03925846
Type: Ionized
Formula: C13H22NO4-
SMILES:   O(C)C1CCCC(NC(=O)C(C)(C)C)C1C(=O)[O-]
InChI:   InChI=1/C13H23NO4/c1-13(2,3)12(17)14-8-6-5-7-9(18-4)10(8)11(15)16/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)/p-1/t8-,9+,10-/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)=19.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.322 g/mol  logS: -1.28534  SlogP: 0.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303997  Sterimol/B1: 3.64343  Sterimol/B2: 3.78365  Sterimol/B3: 5.22654
  Sterimol/B4: 5.26762  Sterimol/L: 11.6655 
 
 Surface and Volume Properties
  Accessible surface: 457.4  Positive charged surface: 317.677  Negative charged surface: 139.723  Volume: 255.25
  Hydrophobic surface: 322.531  Hydrophilic surface: 134.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs03925845
SIAL-ZINC04799545