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


IFLAB-ZINC04243211

 MMsINC code: MMs02028369
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1NC2CC1CC2
InChI:   InChI=1/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4-,5+,6+/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)=45.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.33264  SlogP: 0.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387812  Sterimol/B1: 2.1483  Sterimol/B2: 3.07345  Sterimol/B3: 3.71564
  Sterimol/B4: 4.6996  Sterimol/L: 8.97563 
 
 Surface and Volume Properties
  Accessible surface: 306.345  Positive charged surface: 222.965  Negative charged surface: 83.3801  Volume: 135
  Hydrophobic surface: 194.599  Hydrophilic surface: 111.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.