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NCID-ZINC05438530

 MMsINC code: MMs02462492
Type: Neutral
Formula: C21H30O8
SMILES:   O1C2C(CC3(C(C(OC(=O)C)C(OC(=O)C)C3OC(=O)C)C(C2)C)C)C(C)C1=O
InChI:   InChI=1/C21H30O8/c1-9-7-15-14(10(2)20(25)29-15)8-21(6)16(9)17(26-11(3)22)18(27-12(4)23)19(21)28-13(5)24/h9-10,14-19H,7-8H2,1-6H3/t9-,10-,14-,15-,16-,17-,18-,19-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=180.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.463 g/mol  logS: -3.3268  SlogP: 2.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164956  Sterimol/B1: 2.42496  Sterimol/B2: 3.16456  Sterimol/B3: 4.93243
  Sterimol/B4: 9.78046  Sterimol/L: 14.6557 
 
 Surface and Volume Properties
  Accessible surface: 598.418  Positive charged surface: 370.716  Negative charged surface: 227.702  Volume: 378.875
  Hydrophobic surface: 427.822  Hydrophilic surface: 170.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.