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


CHEMBRIDGE-ZINC04320491

 MMsINC code: MMs00768300
Type: Ionized
Formula: C18H36NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H35NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h13-20H,4-12H2,1-3H3/p+1/t14-,16+,17-,18+/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)=46.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.491 g/mol  logS: -3.44768  SlogP: 2.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059111  Sterimol/B1: 2.16281  Sterimol/B2: 2.49183  Sterimol/B3: 4.54852
  Sterimol/B4: 8.32519  Sterimol/L: 16.7226 
 
 Surface and Volume Properties
  Accessible surface: 604.722  Positive charged surface: 495.578  Negative charged surface: 109.145  Volume: 338.5
  Hydrophobic surface: 503.423  Hydrophilic surface: 101.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00768299
CHEMBRIDGE-ZINC04320491