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


ACROSORGANICS-ZINC00155398

 MMsINC code: MMs00005149
Type: Neutral
Formula: C6H12O3
SMILES:   O1C(OCC1CO)(C)C
InChI:   InChI=1/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1

Download   format file 
Drug Similarity  |  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)=30.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.5325  SlogP: 0.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253734  Sterimol/B1: 2.29172  Sterimol/B2: 3.44155  Sterimol/B3: 3.69197
  Sterimol/B4: 4.52731  Sterimol/L: 9.68211 
 
 Surface and Volume Properties
  Accessible surface: 319.135  Positive charged surface: 239.041  Negative charged surface: 80.0939  Volume: 132.625
  Hydrophobic surface: 204.88  Hydrophilic surface: 114.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.