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


PUBCHEM-ZINC05134646

 MMsINC code: MMs03209636
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CCC(NC1)C(O)=O
InChI:   InChI=1/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5-/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)=31.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.29684  SlogP: -0.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203478  Sterimol/B1: 2.38514  Sterimol/B2: 2.76939  Sterimol/B3: 3.55745
  Sterimol/B4: 4.82976  Sterimol/L: 9.93654 
 
 Surface and Volume Properties
  Accessible surface: 316.658  Positive charged surface: 235.357  Negative charged surface: 81.3009  Volume: 133
  Hydrophobic surface: 156.427  Hydrophilic surface: 160.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.