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


IBS-ZINC04811661

 MMsINC code: MMs01895295
Type: Neutral
Formula: C9H16NO3P
SMILES:   P(O)(=O)(CCc1occc1)CN(C)C
InChI:   InChI=1/C9H16NO3P/c1-10(2)8-14(11,12)7-5-9-4-3-6-13-9/h3-4,6H,5,7-8H2,1-2H3,(H,11,12)

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)=44.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.205 g/mol  logS: -0.19597  SlogP: 0.54137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599422  Sterimol/B1: 2.46353  Sterimol/B2: 2.86718  Sterimol/B3: 4.02034
  Sterimol/B4: 4.90963  Sterimol/L: 14.3496 
 
 Surface and Volume Properties
  Accessible surface: 443.314  Positive charged surface: 304.939  Negative charged surface: 138.375  Volume: 209
  Hydrophobic surface: 364.793  Hydrophilic surface: 78.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01895296
IBS-ZINC04811661