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


PUBCHEM-ZINC04098595

 MMsINC code: MMs03091108
Type: Ionized
Formula: C18H35NO3
SMILES:   OC1CCC([NH2+]C1C[O-])CCCCCCCCCC(=O)CC
InChI:   InChI=1/C18H34NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-19,22H,2-14H2,1H3/q-1/p+1/t15-,17-,18+/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)=2.28866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.482 g/mol  logS: -3.15572  SlogP: 2.3622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019322  Sterimol/B1: 3.0927  Sterimol/B2: 3.50763  Sterimol/B3: 4.23391
  Sterimol/B4: 4.46264  Sterimol/L: 22.713 
 
 Surface and Volume Properties
  Accessible surface: 664.667  Positive charged surface: 520.168  Negative charged surface: 144.499  Volume: 345.375
  Hydrophobic surface: 512.773  Hydrophilic surface: 151.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03091107
PUBCHEM-ZINC04098595