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NCID-ZINC04098643

 MMsINC code: MMs02382736
Type: Neutral
Formula: C28H22O6
SMILES:   O1c2c(C(C1c1ccc(O)cc1)c1cc(O)cc(O)c1)c(cc(O)c2)\C=C\c1ccc(O)
cc1
InChI:   InChI=1/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.478 g/mol  logS: -6.09392  SlogP: 5.7461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340148  Sterimol/B1: 2.77792  Sterimol/B2: 5.82835  Sterimol/B3: 5.92619
  Sterimol/B4: 9.25613  Sterimol/L: 16.4949 
 
 Surface and Volume Properties
  Accessible surface: 721.335  Positive charged surface: 409.529  Negative charged surface: 311.806  Volume: 421.75
  Hydrophobic surface: 455.661  Hydrophilic surface: 265.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.