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NCID-ZINC06001755

 MMsINC code: MMs02514194
Type: Neutral
Formula: C22H30O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(\C=C\CC)c(O)cc1CC3
InChI:   InChI=1/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -5.84725  SlogP: 5.03237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831609  Sterimol/B1: 2.28027  Sterimol/B2: 2.89682  Sterimol/B3: 4.68511
  Sterimol/B4: 8.0861  Sterimol/L: 15.2484 
 
 Surface and Volume Properties
  Accessible surface: 583.018  Positive charged surface: 417.188  Negative charged surface: 165.83  Volume: 342.375
  Hydrophobic surface: 451.231  Hydrophilic surface: 131.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.