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


PUBCHEM-ZINC03646234

 MMsINC code: MMs03032885
Type: Neutral
Formula: C9H18NO5P
SMILES:   P(O)(O)(=O)CCCC1CC(NCC1)C(O)=O
InChI:   InChI=1/C9H18NO5P/c11-9(12)8-6-7(3-4-10-8)2-1-5-16(13,14)15/h7-8,10H,1-6H2,(H,11,12)(H2,13,14,15)/t7-,8+/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)=-20.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.219 g/mol  logS: 0.28395  SlogP: -0.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711133  Sterimol/B1: 2.88243  Sterimol/B2: 3.14821  Sterimol/B3: 3.65334
  Sterimol/B4: 5.14458  Sterimol/L: 14.8865 
 
 Surface and Volume Properties
  Accessible surface: 461.949  Positive charged surface: 310.307  Negative charged surface: 151.642  Volume: 221.875
  Hydrophobic surface: 210.7  Hydrophilic surface: 251.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.