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


CHEMBRIDGE-ZINC02833041

 MMsINC code: MMs00722270
Type: Neutral
Formula: C10H19NO3
SMILES:   OC(=O)CC(CC(=O)NC(C)(C)C)C
InChI:   InChI=1/C10H19NO3/c1-7(6-9(13)14)5-8(12)11-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)/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)=28.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -1.22141  SlogP: 1.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093287  Sterimol/B1: 2.10553  Sterimol/B2: 2.55617  Sterimol/B3: 4.16463
  Sterimol/B4: 4.6574  Sterimol/L: 14.2378 
 
 Surface and Volume Properties
  Accessible surface: 428.791  Positive charged surface: 300.819  Negative charged surface: 127.971  Volume: 209
  Hydrophobic surface: 244.754  Hydrophilic surface: 184.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00722271
CHEMBRIDGE-ZINC02833041