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


PUBCHEM-ZINC00505430

 MMsINC code: MMs02694864
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(NC)CCC1CCCC1
InChI:   InChI=1/C9H17NO/c1-10-9(11)7-6-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,10,11)

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)=9.87544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -2.4463  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625127  Sterimol/B1: 2.6145  Sterimol/B2: 3.2895  Sterimol/B3: 3.33534
  Sterimol/B4: 3.48399  Sterimol/L: 13.1358 
 
 Surface and Volume Properties
  Accessible surface: 382.395  Positive charged surface: 320.123  Negative charged surface: 62.2719  Volume: 175.625
  Hydrophobic surface: 328.427  Hydrophilic surface: 53.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.