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


PUBCHEM-ZINC04202443

 MMsINC code: MMs03098802
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1CCNCC1C
InChI:   InChI=1/C7H13NO2/c1-5-4-8-3-2-6(5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,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)=13.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: 0.13605  SlogP: 0.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264373  Sterimol/B1: 2.27134  Sterimol/B2: 2.41883  Sterimol/B3: 4.0241
  Sterimol/B4: 5.36722  Sterimol/L: 9.62069 
 
 Surface and Volume Properties
  Accessible surface: 314.214  Positive charged surface: 246.792  Negative charged surface: 67.4219  Volume: 143
  Hydrophobic surface: 183.8  Hydrophilic surface: 130.414
 
 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.