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


APOLLO-ZINC02555771

 MMsINC code: MMs00053182
Type: Neutral
Formula: C8H18N2O2
SMILES:   O(C(=O)C(N)CCCCN)CC
InChI:   InChI=1/C8H18N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h7H,2-6,9-10H2,1H3/t7-/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)=21.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: -0.31395  SlogP: 0.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549439  Sterimol/B1: 2.36991  Sterimol/B2: 2.65174  Sterimol/B3: 3.18294
  Sterimol/B4: 6.1013  Sterimol/L: 14.5005 
 
 Surface and Volume Properties
  Accessible surface: 427.602  Positive charged surface: 341.565  Negative charged surface: 86.0368  Volume: 186
  Hydrophobic surface: 252.422  Hydrophilic surface: 175.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00053183
APOLLO-ZINC02555771