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


ACROSORGANICS-ZINC02041095

 MMsINC code: MMs00012735
Type: Neutral
Formula: C6H15N
SMILES:   NC(CC(C)C)C
InChI:   InChI=1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/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)=5.06557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -1.16853  SlogP: 1.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239111  Sterimol/B1: 2.47833  Sterimol/B2: 3.34744  Sterimol/B3: 3.43688
  Sterimol/B4: 4.45818  Sterimol/L: 9.60677 
 
 Surface and Volume Properties
  Accessible surface: 307.809  Positive charged surface: 235.335  Negative charged surface: 72.4736  Volume: 129.75
  Hydrophobic surface: 193.838  Hydrophilic surface: 113.971
 
 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


MMs00012736
ACROSORGANICS-ZINC02041095