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NCID-ZINC05369370

 MMsINC code: MMs02455463
Type: Neutral
Formula: C19H24O6
SMILES:   O1C(C23OC2C2OC(=O)C4(C2C(C3=CC1=O)(CCC4O)C)C)C(C)C
InChI:   InChI=1/C19H24O6/c1-8(2)14-19-9(7-11(21)23-14)17(3)6-5-10(20)18(4)13(17)12(15(19)25-19)24-16(18)22/h7-8,10,12-15,20H,5-6H2,1-4H3/t10-,12-,13+,14+,15+,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -3.04716  SlogP: 1.3543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12962  Sterimol/B1: 2.25644  Sterimol/B2: 3.83339  Sterimol/B3: 5.1536
  Sterimol/B4: 5.24667  Sterimol/L: 14.3817 
 
 Surface and Volume Properties
  Accessible surface: 505.981  Positive charged surface: 320.269  Negative charged surface: 185.712  Volume: 309.875
  Hydrophobic surface: 298.258  Hydrophilic surface: 207.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.