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PUBCHEM-ZINC06591259

 MMsINC code: MMs03810275
Type: Neutral
Formula: C22H34O4
SMILES:   O1C2CC(O)CC3CCC4C5CCC(=O)C5(CC(OC1(C)C)C4C23C)C
InChI:   InChI=1/C22H34O4/c1-20(2)25-16-11-21(3)15(7-8-17(21)24)14-6-5-12-9-13(23)10-18(26-20)22(12,4)19(14)16/h12-16,18-19,23H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -3.72032  SlogP: 3.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250883  Sterimol/B1: 2.14262  Sterimol/B2: 3.91815  Sterimol/B3: 4.46192
  Sterimol/B4: 8.82311  Sterimol/L: 13.1234 
 
 Surface and Volume Properties
  Accessible surface: 524.7  Positive charged surface: 378.512  Negative charged surface: 146.188  Volume: 352.25
  Hydrophobic surface: 389.609  Hydrophilic surface: 135.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.