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PUBCHEM-ZINC04532892

 MMsINC code: MMs03130440
Type: Neutral
Formula: C21H31ClO2
SMILES:   ClCC(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H31ClO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,23H,4-12H2,1-2H3/t14-,15+,16-,17+,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.93 g/mol  logS: -5.92618  SlogP: 4.7342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127621  Sterimol/B1: 2.3166  Sterimol/B2: 4.17589  Sterimol/B3: 4.57571
  Sterimol/B4: 5.28939  Sterimol/L: 15.6005 
 
 Surface and Volume Properties
  Accessible surface: 541.361  Positive charged surface: 357.375  Negative charged surface: 183.986  Volume: 344.75
  Hydrophobic surface: 370.084  Hydrophilic surface: 171.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.