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


OAKWOOD-ZINC04266078

 MMsINC code: MMs02550554
Type: Neutral
Formula: C8H11NO3
SMILES:   O1N=C(C2C1CCCC2)C(O)=O
InChI:   InChI=1/C8H11NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h5-6H,1-4H2,(H,10,11)/t5-,6-/m1/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)=42.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -1.31997  SlogP: 1.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104694  Sterimol/B1: 2.39119  Sterimol/B2: 2.77931  Sterimol/B3: 3.02916
  Sterimol/B4: 5.52549  Sterimol/L: 11.1721 
 
 Surface and Volume Properties
  Accessible surface: 336.878  Positive charged surface: 219.359  Negative charged surface: 117.519  Volume: 153.625
  Hydrophobic surface: 187.812  Hydrophilic surface: 149.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs02550555
OAKWOOD-ZINC04266078