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


PUBCHEM-ZINC04097632

 MMsINC code: MMs03090520
Type: Tautomer
Formula: C10H15NO3
SMILES:   OC=1NC(C(CC)C)C(=O)C=1C(=O)C
InChI:   InChI=1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,11,14H,4H2,1-3H3/t5-,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)=47.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.6678  SlogP: 0.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0834596  Sterimol/B1: 2.50412  Sterimol/B2: 3.91776  Sterimol/B3: 4.10631
  Sterimol/B4: 4.87191  Sterimol/L: 12.3237 
 
 Surface and Volume Properties
  Accessible surface: 398.018  Positive charged surface: 267.41  Negative charged surface: 130.608  Volume: 192.625
  Hydrophobic surface: 233.438  Hydrophilic surface: 164.58
 
 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:


MMs03090519
PUBCHEM-ZINC04097632