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


NCID-ZINC05086401

 MMsINC code: MMs02439399
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1NC(CCC1)CC
InChI:   InChI=1/C8H15NO2/c1-2-6-4-3-5-7(9-6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7+/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)=25.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.63645  SlogP: 0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21259  Sterimol/B1: 2.84838  Sterimol/B2: 2.98479  Sterimol/B3: 3.30896
  Sterimol/B4: 4.57387  Sterimol/L: 10.0622 
 
 Surface and Volume Properties
  Accessible surface: 346.787  Positive charged surface: 256.597  Negative charged surface: 90.1905  Volume: 160.125
  Hydrophobic surface: 232.23  Hydrophilic surface: 114.557
 
 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.