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MAYBRIDGE-ZINC04369942

 MMsINC code: MMs02172134
Type: Neutral
Formula: C22H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)=C(CC)C(=O)CC1)C)C
InChI:   InChI=1/C22H34O2/c1-5-14-16-7-6-15-17(20(16,2)11-10-19(14)23)8-12-21(3)18(15)9-13-22(21,4)24/h15,17-18,24H,5-13H2,1-4H3/t15-,17-,18+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -5.32345  SlogP: 5.0495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167552  Sterimol/B1: 2.39289  Sterimol/B2: 2.46607  Sterimol/B3: 5.52684
  Sterimol/B4: 6.72692  Sterimol/L: 14.4032 
 
 Surface and Volume Properties
  Accessible surface: 537.289  Positive charged surface: 377.475  Negative charged surface: 159.814  Volume: 351
  Hydrophobic surface: 402.663  Hydrophilic surface: 134.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.