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PUBCHEM-ZINC05166370

 MMsINC code: MMs03218876
Type: Neutral
Formula: C20H28O5
SMILES:   O1C2OC3C4C2C(CCC4C2(C(CC(OC(=O)C)CC2)C3)C)(C)C1=O
InChI:   InChI=1/C20H28O5/c1-10(21)23-12-4-6-19(2)11(8-12)9-14-15-13(19)5-7-20(3)16(15)17(24-14)25-18(20)22/h11-17H,4-9H2,1-3H3/t11-,12+,13-,14-,15+,16-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.439 g/mol  logS: -3.87445  SlogP: 3.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156889  Sterimol/B1: 2.86467  Sterimol/B2: 4.21458  Sterimol/B3: 4.58399
  Sterimol/B4: 5.19838  Sterimol/L: 16.2438 
 
 Surface and Volume Properties
  Accessible surface: 526.524  Positive charged surface: 351.606  Negative charged surface: 174.918  Volume: 324.25
  Hydrophobic surface: 369.06  Hydrophilic surface: 157.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.