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NCID-ZINC01698726

 MMsINC code: MMs02329025
Type: Neutral
Formula: C21H19O4P
SMILES:   P(Oc1ccccc1CC=C)(Oc1ccccc1)(Oc1ccccc1)=O
InChI:   InChI=1/C21H19O4P/c1-2-11-18-12-9-10-17-21(18)25-26(22,23-19-13-5-3-6-14-19)24-20-15-7-4-8-16-20/h2-10,12-17H,1,11H2

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Potential Energy
Epot(MMFF94)=86.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.353 g/mol  logS: -6.13034  SlogP: 4.98977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287948  Sterimol/B1: 2.097  Sterimol/B2: 6.1504  Sterimol/B3: 6.70957
  Sterimol/B4: 7.39079  Sterimol/L: 13.4419 
 
 Surface and Volume Properties
  Accessible surface: 623.743  Positive charged surface: 348.38  Negative charged surface: 275.363  Volume: 348.375
  Hydrophobic surface: 566.906  Hydrophilic surface: 56.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.