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


PUBCHEM-ZINC06495258

 MMsINC code: MMs03767874
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1C2[NH2+]CC(CC2CCC1)C
InChI:   InChI=1/C10H19NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h7-12H,2-6H2,1H3/p+1/t7-,8-,9-,10+/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)=20.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -0.71518  SlogP: 0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171815  Sterimol/B1: 2.79362  Sterimol/B2: 3.43753  Sterimol/B3: 4.06596
  Sterimol/B4: 4.11958  Sterimol/L: 10.8395 
 
 Surface and Volume Properties
  Accessible surface: 369.047  Positive charged surface: 317.8  Negative charged surface: 51.2478  Volume: 188.625
  Hydrophobic surface: 284.812  Hydrophilic surface: 84.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03767873
PUBCHEM-ZINC06495258