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


NCID-ZINC01674290

 MMsINC code: MMs02309918
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+/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)=155.537 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: 0.484098  Sterimol/B1: 2.57277  Sterimol/B2: 2.6456  Sterimol/B3: 4.35853
  Sterimol/B4: 5.6213  Sterimol/L: 8.72391 
 
 Surface and Volume Properties
  Accessible surface: 357.238  Positive charged surface: 284.803  Negative charged surface: 72.4353  Volume: 186.375
  Hydrophobic surface: 216.17  Hydrophilic surface: 141.068
 
 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.