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


NCID-ZINC01668087

 MMsINC code: MMs02304194
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1CC(N)CCC1)CC
InChI:   InChI=1/C9H17NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8H,2-6,10H2,1H3/t7-,8-/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)=8.04871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.72968  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101628  Sterimol/B1: 2.88049  Sterimol/B2: 3.57547  Sterimol/B3: 3.72835
  Sterimol/B4: 4.08169  Sterimol/L: 12.4862 
 
 Surface and Volume Properties
  Accessible surface: 393.225  Positive charged surface: 312.538  Negative charged surface: 80.6866  Volume: 180.875
  Hydrophobic surface: 286.21  Hydrophilic surface: 107.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02304195
NCID-ZINC01668087