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PUBCHEM-ZINC06067623

 MMsINC code: MMs03520571
Type: Neutral
Formula: C22H30O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(O)CC1)C1OC13)C
InChI:   InChI=1/C22H30O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h11-14,17-19,23H,3-10H2,1-2H3/t12-,13-,14-,17+,18-,19+,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -3.73381  SlogP: 3.3731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124328  Sterimol/B1: 1.969  Sterimol/B2: 3.97491  Sterimol/B3: 4.56439
  Sterimol/B4: 5.37587  Sterimol/L: 16.4428 
 
 Surface and Volume Properties
  Accessible surface: 541.006  Positive charged surface: 364.962  Negative charged surface: 176.044  Volume: 345.5
  Hydrophobic surface: 376.437  Hydrophilic surface: 164.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.