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SIAL-ZINC04545872

 MMsINC code: MMs03921970
Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1O)C
InChI:   InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.06033  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185565  Sterimol/B1: 2.20074  Sterimol/B2: 2.77829  Sterimol/B3: 5.50152
  Sterimol/B4: 6.32212  Sterimol/L: 16.7175 
 
 Surface and Volume Properties
  Accessible surface: 559.161  Positive charged surface: 399.475  Negative charged surface: 159.685  Volume: 372.25
  Hydrophobic surface: 352.65  Hydrophilic surface: 206.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.