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PUBCHEM-ZINC05735966

 MMsINC code: MMs03365864
Type: Neutral
Formula: C22H31ClO2
SMILES:   ClC1C2=CC(=O)CCC2(C2C(C3CC(C)C(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15+,16+,17+,19+,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.941 g/mol  logS: -6.16038  SlogP: 5.6067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173165  Sterimol/B1: 2.4104  Sterimol/B2: 2.56506  Sterimol/B3: 6.44048
  Sterimol/B4: 6.82043  Sterimol/L: 15.2772 
 
 Surface and Volume Properties
  Accessible surface: 551.708  Positive charged surface: 335.184  Negative charged surface: 216.524  Volume: 356.625
  Hydrophobic surface: 380.986  Hydrophilic surface: 170.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.