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


PUBCHEM-ZINC03178387

 MMsINC code: MMs03005595
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1NC(CCCC1)CCC
InChI:   InChI=1/C9H17NO/c1-2-5-8-6-3-4-7-9(11)10-8/h8H,2-7H2,1H3,(H,10,11)/t8-/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)=77.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.44338  SlogP: 1.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360465  Sterimol/B1: 3.06663  Sterimol/B2: 3.76207  Sterimol/B3: 4.11851
  Sterimol/B4: 4.52979  Sterimol/L: 10.097 
 
 Surface and Volume Properties
  Accessible surface: 355.888  Positive charged surface: 256.851  Negative charged surface: 99.037  Volume: 168.125
  Hydrophobic surface: 259.896  Hydrophilic surface: 95.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.