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PUBCHEM-ZINC04012880

 MMsINC code: MMs03087218
Type: Neutral
Formula: C30H24O4
SMILES:   O1c2c(cccc2)C(O)=C(C(CC(O)c2ccc(cc2)-c2ccccc2)c2ccccc2)C1=O
InChI:   InChI=1/C30H24O4/c31-26(23-17-15-21(16-18-23)20-9-3-1-4-10-20)19-25(22-11-5-2-6-12-22)28-29(32)24-13-7-8-14-27(24)34-30(28)33/h1-18,25-26,31-32H,19H2/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.518 g/mol  logS: -8.35211  SlogP: 6.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11759  Sterimol/B1: 3.98845  Sterimol/B2: 4.69953  Sterimol/B3: 5.4795
  Sterimol/B4: 8.11493  Sterimol/L: 18.972 
 
 Surface and Volume Properties
  Accessible surface: 724.471  Positive charged surface: 382.789  Negative charged surface: 331.95  Volume: 435
  Hydrophobic surface: 635.851  Hydrophilic surface: 88.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.