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IBS-ZINC02120516

 MMsINC code: MMs01790085
Type: Neutral
Formula: C22H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C)C(=O)C
InChI:   InChI=1/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16-,17+,18+,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.318  SlogP: 4.0844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158495  Sterimol/B1: 2.56298  Sterimol/B2: 3.11262  Sterimol/B3: 4.76751
  Sterimol/B4: 6.97654  Sterimol/L: 14.6039 
 
 Surface and Volume Properties
  Accessible surface: 534.702  Positive charged surface: 355.995  Negative charged surface: 178.707  Volume: 349
  Hydrophobic surface: 393.176  Hydrophilic surface: 141.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.