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PUBCHEM-ZINC04568187

 MMsINC code: MMs03135533
Type: Neutral
Formula: C24H24O5
SMILES:   O(C(C)(C)c1ccc(cc1)C)C1C2C(CC(=O)C1)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C24H24O5/c1-13-7-9-14(10-8-13)24(2,3)29-19-12-15(25)11-17-21(19)23(28)20-16(22(17)27)5-4-6-18(20)26/h4-10,17,19,21,26H,11-12H2,1-3H3/t17-,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.451 g/mol  logS: -4.57746  SlogP: 4.30692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156438  Sterimol/B1: 3.81521  Sterimol/B2: 4.89294  Sterimol/B3: 5.54879
  Sterimol/B4: 6.04931  Sterimol/L: 14.9091 
 
 Surface and Volume Properties
  Accessible surface: 598.346  Positive charged surface: 341.101  Negative charged surface: 257.245  Volume: 371.375
  Hydrophobic surface: 454.823  Hydrophilic surface: 143.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.