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


IBS-ZINC04079183

 MMsINC code: MMs01878595
Type: Neutral
Formula: C25H49O4P
SMILES:   P(OC1CC(CCC1C(C)C)C)(OC1CC(CCC1C(C)C)C)(=O)C(O)C(C)(C)C
InChI:   InChI=1/C25H49O4P/c1-16(2)20-12-10-18(5)14-22(20)28-30(27,24(26)25(7,8)9)29-23-15-19(6)11-13-21(23)17(3)4/h16-24,26H,10-15H2,1-9H3/t18-,19-,20-,21+,22-,23-,24+,30-/m1/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)=143.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.637 g/mol  logS: -6.65923  SlogP: 6.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243565  Sterimol/B1: 4.14183  Sterimol/B2: 4.34771  Sterimol/B3: 6.03224
  Sterimol/B4: 7.94757  Sterimol/L: 15.0115 
 
 Surface and Volume Properties
  Accessible surface: 674.394  Positive charged surface: 515.619  Negative charged surface: 158.776  Volume: 470.5
  Hydrophobic surface: 534.562  Hydrophilic surface: 139.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.