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


CHEMDIV-ZINC04862819

 MMsINC code: MMs00958726
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)C1[NH2+]C(CCC1)C)CC
InChI:   InChI=1/C9H17NO2/c1-3-12-9(11)8-6-4-5-7(2)10-8/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8-/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)=16.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -1.14983  SlogP: 0.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655278  Sterimol/B1: 2.77788  Sterimol/B2: 3.12509  Sterimol/B3: 3.98768
  Sterimol/B4: 4.14309  Sterimol/L: 13.2962 
 
 Surface and Volume Properties
  Accessible surface: 404.327  Positive charged surface: 316.673  Negative charged surface: 87.6537  Volume: 185.625
  Hydrophobic surface: 303.598  Hydrophilic surface: 100.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00958725
CHEMDIV-ZINC04862819