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


ACROSORGANICS-ZINC01733832

 MMsINC code: MMs00011741
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1NC(CC1)C
InChI:   InChI=1/C6H11NO2/c1-4-2-3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/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)=18.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.23291  SlogP: 0.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143543  Sterimol/B1: 2.67118  Sterimol/B2: 2.7511  Sterimol/B3: 3.29617
  Sterimol/B4: 4.35401  Sterimol/L: 10.3437 
 
 Surface and Volume Properties
  Accessible surface: 307.986  Positive charged surface: 213.75  Negative charged surface: 94.2357  Volume: 129.125
  Hydrophobic surface: 175.313  Hydrophilic surface: 132.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.