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ACROSORGANICS-ZINC02146732

 MMsINC code: MMs00012936
Type: Neutral
Formula: C7H15O3P
SMILES:   P(OCC)(OCC)(=O)CC=C
InChI:   InChI=1/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.168 g/mol  logS: -0.76203  SlogP: 1.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117841  Sterimol/B1: 2.29388  Sterimol/B2: 2.65434  Sterimol/B3: 4.04602
  Sterimol/B4: 7.42535  Sterimol/L: 12.3148 
 
 Surface and Volume Properties
  Accessible surface: 411.081  Positive charged surface: 273.565  Negative charged surface: 137.516  Volume: 177.375
  Hydrophobic surface: 279.74  Hydrophilic surface: 131.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.