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


ASINEX-ZINC04298373

 MMsINC code: MMs00323280
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1N(CCC1)C(C(O)=O)C
InChI:   InChI=1/C7H11NO3/c1-5(7(10)11)8-4-2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)/t5-/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)=23.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.2127  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237325  Sterimol/B1: 2.39428  Sterimol/B2: 2.50674  Sterimol/B3: 4.38023
  Sterimol/B4: 4.82123  Sterimol/L: 10.0084 
 
 Surface and Volume Properties
  Accessible surface: 334.572  Positive charged surface: 229.385  Negative charged surface: 105.187  Volume: 148.375
  Hydrophobic surface: 202.902  Hydrophilic surface: 131.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00323281
ASINEX-ZINC04298373