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


AURORAFEINCHEMIE-ZINC03957120

 MMsINC code: MMs00458823
Type: Neutral
Formula: C9H20NO4P
SMILES:   P(OC(CN1CC1)C)(OCC)(OCC)=O
InChI:   InChI=1/C9H20NO4P/c1-4-12-15(11,13-5-2)14-9(3)8-10-6-7-10/h9H,4-8H2,1-3H3/t9-/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)=15.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.236 g/mol  logS: -0.8943  SlogP: 0.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119013  Sterimol/B1: 2.24741  Sterimol/B2: 2.91848  Sterimol/B3: 4.16843
  Sterimol/B4: 8.29553  Sterimol/L: 12.9685 
 
 Surface and Volume Properties
  Accessible surface: 464.782  Positive charged surface: 311.081  Negative charged surface: 153.701  Volume: 231.125
  Hydrophobic surface: 347.209  Hydrophilic surface: 117.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.