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


PUBCHEM-ZINC05167036

 MMsINC code: MMs03219331
Type: Tautomer
Formula: C10H17NO3
SMILES:   OC1C(C(=O)C)=C(O)NC1C(C)(C)C
InChI:   InChI=1/C10H17NO3/c1-5(12)6-7(13)8(10(2,3)4)11-9(6)14/h7-8,11,13-14H,1-4H3/t7-,8+/m0/s1

Download   format file 
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)=81.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.82046  SlogP: 0.7238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164915  Sterimol/B1: 2.80744  Sterimol/B2: 3.41133  Sterimol/B3: 3.64117
  Sterimol/B4: 6.03347  Sterimol/L: 11.1861 
 
 Surface and Volume Properties
  Accessible surface: 387.329  Positive charged surface: 269.446  Negative charged surface: 117.884  Volume: 197.375
  Hydrophobic surface: 221.706  Hydrophilic surface: 165.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs03219328
PUBCHEM-ZINC05167036