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PUBCHEM-ZINC04787716

 MMsINC code: MMs03171304
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)=164.571 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: 0.184746  Sterimol/B1: 2.92834  Sterimol/B2: 2.99912  Sterimol/B3: 5.83381
  Sterimol/B4: 5.85309  Sterimol/L: 15.6523 
 
 Surface and Volume Properties
  Accessible surface: 565.117  Positive charged surface: 413.092  Negative charged surface: 152.026  Volume: 373.125
  Hydrophobic surface: 359.383  Hydrophilic surface: 205.734
 
 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.