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


OTAVA-ZINC03901996

 MMsINC code: MMs02582120
Type: Tautomer
Formula: C8H13NO3
SMILES:   OC(=O)C(N\C(=C/C(=O)C)\C)C
InChI:   InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h4,7,9H,1-3H3,(H,11,12)/b5-4+/t7-/m0/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)=55.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.59797  SlogP: 0.5419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792222  Sterimol/B1: 2.35502  Sterimol/B2: 2.7469  Sterimol/B3: 3.9048
  Sterimol/B4: 4.79337  Sterimol/L: 12.4914 
 
 Surface and Volume Properties
  Accessible surface: 377.669  Positive charged surface: 226.642  Negative charged surface: 151.027  Volume: 168.625
  Hydrophobic surface: 224.046  Hydrophilic surface: 153.623
 
 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:  
   
Parent related molecule:


MMs02582119
OTAVA-ZINC03901996