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


AURORAFEINCHEMIE-ZINC02577286

 MMsINC code: MMs00455060
Type: Neutral
Formula: C11H17O3PS
SMILES:   S(C(P(O)(O)=O)c1ccccc1)CC(C)C
InChI:   InChI=1/C11H17O3PS/c1-9(2)8-16-11(15(12,13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,12,13,14)/t11-/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)=12.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.294 g/mol  logS: -2.29228  SlogP: 2.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143432  Sterimol/B1: 3.58016  Sterimol/B2: 4.03765  Sterimol/B3: 4.40126
  Sterimol/B4: 5.49601  Sterimol/L: 11.9071 
 
 Surface and Volume Properties
  Accessible surface: 478.402  Positive charged surface: 284.742  Negative charged surface: 193.659  Volume: 240.375
  Hydrophobic surface: 305.973  Hydrophilic surface: 172.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.