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


NCID-ZINC04887023

 MMsINC code: MMs02412424
Type: Neutral
Formula: C10H18NO3+
SMILES:   OC1CC2[N+](C(CC2)C1C(O)=O)(C)C
InChI:   InChI=1/C10H17NO3/c1-11(2)6-3-4-7(11)9(10(13)14)8(12)5-6/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9-/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)=68.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: 0.18918  SlogP: 0.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464201  Sterimol/B1: 2.27119  Sterimol/B2: 3.50814  Sterimol/B3: 4.66795
  Sterimol/B4: 5.77478  Sterimol/L: 10.4472 
 
 Surface and Volume Properties
  Accessible surface: 372.992  Positive charged surface: 297.002  Negative charged surface: 75.9895  Volume: 190.625
  Hydrophobic surface: 217.232  Hydrophilic surface: 155.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs02412425
NCID-ZINC04887023