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NCID-ZINC05046267

 MMsINC code: MMs02431732
Type: Neutral
Formula: C19H21O4P
SMILES:   P(OCC)(=O)(\C(=C/c1ccccc1)\C(OCC)=O)c1ccccc1
InChI:   InChI=1/C19H21O4P/c1-3-22-19(20)18(15-16-11-7-5-8-12-16)24(21,23-4-2)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15+/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=71.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.347 g/mol  logS: -4.58254  SlogP: 3.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36684  Sterimol/B1: 2.52791  Sterimol/B2: 4.13456  Sterimol/B3: 7.58334
  Sterimol/B4: 7.97067  Sterimol/L: 14.3893 
 
 Surface and Volume Properties
  Accessible surface: 593.872  Positive charged surface: 354.425  Negative charged surface: 239.446  Volume: 336.625
  Hydrophobic surface: 511.498  Hydrophilic surface: 82.374
 
 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.