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IBS-ZINC02106125

 MMsINC code: MMs01786336
Type: Neutral
Formula: C22H30O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)=C)C)C(=O)C
InChI:   InChI=1/C22H30O3/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/h12,16-18,25H,1,5-11H2,2-4H3/t16-,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)=141.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.10683  SlogP: 4.0045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157864  Sterimol/B1: 2.51156  Sterimol/B2: 3.29111  Sterimol/B3: 5.53246
  Sterimol/B4: 6.56937  Sterimol/L: 14.9413 
 
 Surface and Volume Properties
  Accessible surface: 539.275  Positive charged surface: 345.741  Negative charged surface: 193.534  Volume: 344.625
  Hydrophobic surface: 390.376  Hydrophilic surface: 148.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.