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


NCID-ZINC04792100

MMsINC code: MMs02406449

Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C(N)CC1CCCC1C
InChI:   InChI=1/C9H17NO2/c1-6-3-2-4-7(6)5-8(10)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6-,7+,8-/m1/s1

Download   format file 
Drug Similarity  |  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)=44.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -2.28078  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112621  Sterimol/B1: 2.0531  Sterimol/B2: 2.76442  Sterimol/B3: 3.19165
  Sterimol/B4: 5.94002  Sterimol/L: 10.9933 
 
 Surface and Volume Properties
  Accessible surface: 378.2  Positive charged surface: 269.631  Negative charged surface: 108.569  Volume: 180.125
  Hydrophobic surface: 221.222  Hydrophilic surface: 156.978
 
 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.