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


PUBCHEM-ZINC03784930

 MMsINC code: MMs03076079
Type: Neutral
Formula: C11H20NO5P
SMILES:   P(O)(O)(=O)CC1CC2CC(NCC2CC1)C(O)=O
InChI:   InChI=1/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/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)=3.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.257 g/mol  logS: -0.01755  SlogP: -0.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115594  Sterimol/B1: 2.7927  Sterimol/B2: 3.41159  Sterimol/B3: 3.88421
  Sterimol/B4: 5.23914  Sterimol/L: 14.2065 
 
 Surface and Volume Properties
  Accessible surface: 457.723  Positive charged surface: 305.825  Negative charged surface: 151.898  Volume: 239.375
  Hydrophobic surface: 214.174  Hydrophilic surface: 243.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.