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


PUBCHEM-ZINC06490955

 MMsINC code: MMs03764603
Type: Neutral
Formula: C9H17NO3
SMILES:   O1C2C(OC1(C)C)C(O)CNC2C
InChI:   InChI=1/C9H17NO3/c1-5-7-8(6(11)4-10-5)13-9(2,3)12-7/h5-8,10-11H,4H2,1-3H3/t5-,6+,7+,8-/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)=49.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.77549  SlogP: -0.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228818  Sterimol/B1: 2.2323  Sterimol/B2: 2.9727  Sterimol/B3: 4.09834
  Sterimol/B4: 7.41329  Sterimol/L: 9.60453 
 
 Surface and Volume Properties
  Accessible surface: 383.81  Positive charged surface: 286.36  Negative charged surface: 97.4491  Volume: 184.125
  Hydrophobic surface: 234.692  Hydrophilic surface: 149.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03764604
PUBCHEM-ZINC06490955