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AURORAFEINCHEMIE-ZINC01661242

 MMsINC code: MMs00448741
Type: Neutral
Formula: C7H16NO3P
SMILES:   P(OCC)(OCC)(=O)NCC=C
InChI:   InChI=1/C7H16NO3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4H,1,5-7H2,2-3H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.183 g/mol  logS: -0.45932  SlogP: 0.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122542  Sterimol/B1: 2.24978  Sterimol/B2: 4.1352  Sterimol/B3: 4.46818
  Sterimol/B4: 6.48112  Sterimol/L: 11.99 
 
 Surface and Volume Properties
  Accessible surface: 423.376  Positive charged surface: 282.674  Negative charged surface: 140.702  Volume: 191
  Hydrophobic surface: 259.076  Hydrophilic surface: 164.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.