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


PUBCHEM-ZINC06488653

 MMsINC code: MMs03763393
Type: Neutral
Formula: C10H18NO-
SMILES:   OC1C2[N-]CC(CC2CCC1)C
InChI:   InChI=1/C10H18NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h7-10,12H,2-6H2,1H3/q-1/t7-,8-,9+,10-/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)=41.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -0.76396  SlogP: 1.9295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24544  Sterimol/B1: 1.969  Sterimol/B2: 3.80631  Sterimol/B3: 3.97895
  Sterimol/B4: 4.73461  Sterimol/L: 10.0649 
 
 Surface and Volume Properties
  Accessible surface: 361.592  Positive charged surface: 278.795  Negative charged surface: 82.7976  Volume: 181.25
  Hydrophobic surface: 293.015  Hydrophilic surface: 68.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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.