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NCID-ZINC04417052

 MMsINC code: MMs02386688
Type: Neutral
Formula: C24H24O8
SMILES:   O1CC2C(Cc3c(cc(OC(=O)C)c(OC)c3)C2c2cc(OC)c(OC(=O)C)cc2)C1=O
InChI:   InChI=1/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3/t17-,18+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.448 g/mol  logS: -4.44386  SlogP: 3.03157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18779  Sterimol/B1: 2.36799  Sterimol/B2: 3.36399  Sterimol/B3: 6.4761
  Sterimol/B4: 10.0461  Sterimol/L: 15.8347 
 
 Surface and Volume Properties
  Accessible surface: 698.132  Positive charged surface: 477.694  Negative charged surface: 220.438  Volume: 398
  Hydrophobic surface: 543.382  Hydrophilic surface: 154.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.