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PUBCHEM-ZINC06200114

 MMsINC code: MMs03607534
Type: Neutral
Formula: C22H28O3
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C
InChI:   InChI=1/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h5,9,13,16-18H,3-4,6-8,10-12H2,1-2H3/t16-,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)=143.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.463 g/mol  logS: -5.72944  SlogP: 4.3701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160999  Sterimol/B1: 2.31264  Sterimol/B2: 4.07202  Sterimol/B3: 4.56347
  Sterimol/B4: 5.7081  Sterimol/L: 15.0386 
 
 Surface and Volume Properties
  Accessible surface: 529.96  Positive charged surface: 337.166  Negative charged surface: 192.794  Volume: 334.875
  Hydrophobic surface: 388.728  Hydrophilic surface: 141.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.