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


SIAL-ZINC03136915

 MMsINC code: MMs03915416
Type: Neutral
Formula: C18H31O2P
SMILES:   P(OCCCC)(=O)(C(CCCCCC)C)c1ccccc1
InChI:   InChI=1/C18H31O2P/c1-4-6-8-10-13-17(3)21(19,20-16-7-5-2)18-14-11-9-12-15-18/h9,11-12,14-15,17H,4-8,10,13,16H2,1-3H3/t17-,21+/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)=29.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.418 g/mol  logS: -5.14195  SlogP: 4.6954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130644  Sterimol/B1: 2.58946  Sterimol/B2: 6.09476  Sterimol/B3: 6.53609
  Sterimol/B4: 6.69282  Sterimol/L: 16.1995 
 
 Surface and Volume Properties
  Accessible surface: 640.156  Positive charged surface: 458.767  Negative charged surface: 181.389  Volume: 342.25
  Hydrophobic surface: 559.424  Hydrophilic surface: 80.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.