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


IBS-ZINC04070762

 MMsINC code: MMs01878241
Type: Neutral
Formula: C20H40NO3P
SMILES:   P(OC1CC(CCC1C(C)C)C)(OC1CC(CCC1C(C)C)C)(=O)N
InChI:   InChI=1/C20H40NO3P/c1-13(2)17-9-7-15(5)11-19(17)23-25(21,22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3,(H2,21,22)/t15-,16-,17-,18+,19-,20-,25-/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)=39.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.518 g/mol  logS: -6.13444  SlogP: 4.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11093  Sterimol/B1: 2.35741  Sterimol/B2: 2.75241  Sterimol/B3: 4.66066
  Sterimol/B4: 8.77869  Sterimol/L: 14.999 
 
 Surface and Volume Properties
  Accessible surface: 621.125  Positive charged surface: 460.06  Negative charged surface: 161.065  Volume: 392.5
  Hydrophobic surface: 473.408  Hydrophilic surface: 147.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.