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


NCID-ZINC04887018

 MMsINC code: MMs02412418
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)=155.41 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: 0.484328  Sterimol/B1: 2.57238  Sterimol/B2: 2.64588  Sterimol/B3: 4.35938
  Sterimol/B4: 5.62028  Sterimol/L: 8.7244 
 
 Surface and Volume Properties
  Accessible surface: 360.85  Positive charged surface: 286.869  Negative charged surface: 73.981  Volume: 186.375
  Hydrophobic surface: 219.578  Hydrophilic surface: 141.272
 
 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: no related molecules available.