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AURORAFEINCHEMIE-ZINC02391239

 MMsINC code: MMs00452886
Type: Neutral
Formula: C20H23O3P
SMILES:   P(OCC)(OCC)(=O)C1c2c(cccc2)C(=C1C)c1ccccc1
InChI:   InChI=1/C20H23O3P/c1-4-22-24(21,23-5-2)20-15(3)19(16-11-7-6-8-12-16)17-13-9-10-14-18(17)20/h6-14,20H,4-5H2,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=76.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.45636  SlogP: 4.67179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887407  Sterimol/B1: 3.63639  Sterimol/B2: 4.01454  Sterimol/B3: 4.75519
  Sterimol/B4: 7.62827  Sterimol/L: 15.8008 
 
 Surface and Volume Properties
  Accessible surface: 605.911  Positive charged surface: 381.51  Negative charged surface: 224.4  Volume: 338.875
  Hydrophobic surface: 534.323  Hydrophilic surface: 71.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.