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PUBCHEM-ZINC06395663

 MMsINC code: MMs03705595
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/h11-12,16-18,25H,5-10H2,1-4H3/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)=123.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -4.60856  SlogP: 4.0045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159644  Sterimol/B1: 2.21545  Sterimol/B2: 3.27479  Sterimol/B3: 4.61301
  Sterimol/B4: 7.39652  Sterimol/L: 14.9234 
 
 Surface and Volume Properties
  Accessible surface: 540.949  Positive charged surface: 359.233  Negative charged surface: 181.717  Volume: 344.5
  Hydrophobic surface: 417.591  Hydrophilic surface: 123.358
 
 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.