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AURORAFEINCHEMIE-ZINC02391272

 MMsINC code: MMs00452903
Type: Neutral
Formula: C8H17O3P
SMILES:   P(OCC)(=O)(\C=C\OCC)CC
InChI:   InChI=1/C8H17O3P/c1-4-10-7-8-12(9,6-3)11-5-2/h7-8H,4-6H2,1-3H3/b8-7+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=19.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.195 g/mol  logS: -0.39863  SlogP: 1.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603232  Sterimol/B1: 2.84329  Sterimol/B2: 3.60502  Sterimol/B3: 4.15906
  Sterimol/B4: 5.47185  Sterimol/L: 14.2242 
 
 Surface and Volume Properties
  Accessible surface: 440.327  Positive charged surface: 299.169  Negative charged surface: 141.159  Volume: 196.25
  Hydrophobic surface: 314.531  Hydrophilic surface: 125.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.