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


ACROSORGANICS-ZINC00391845

 MMsINC code: MMs00007321
Type: Neutral
Formula: C5H12O2
SMILES:   OC(CCC)CO
InChI:   InChI=1/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/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)=15.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.22966  SlogP: 0.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118166  Sterimol/B1: 2.61445  Sterimol/B2: 2.69906  Sterimol/B3: 3.1267
  Sterimol/B4: 3.74383  Sterimol/L: 10.6541 
 
 Surface and Volume Properties
  Accessible surface: 298.446  Positive charged surface: 229.557  Negative charged surface: 68.8893  Volume: 116
  Hydrophobic surface: 181.236  Hydrophilic surface: 117.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.