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


ACROSORGANICS-ZINC00161713

 MMsINC code: MMs00005977
Type: Neutral
Formula: C11H13OP
SMILES:   P1(=O)(C=C(CC1)C)c1ccccc1
InChI:   InChI=1/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/t13-/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)=46.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.2464  SlogP: 1.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184449  Sterimol/B1: 2.35991  Sterimol/B2: 3.21586  Sterimol/B3: 4.26115
  Sterimol/B4: 5.50615  Sterimol/L: 12.067 
 
 Surface and Volume Properties
  Accessible surface: 393.551  Positive charged surface: 220.597  Negative charged surface: 172.954  Volume: 193.875
  Hydrophobic surface: 343.839  Hydrophilic surface: 49.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.