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IBS-ZINC04024605

 MMsINC code: MMs01874598
Type: Neutral
Formula: C23H33ClO3
SMILES:   ClC1CC2C3C(CCC2(C)C1C(=O)C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C23H33ClO3/c1-13(25)21-20(24)12-19-17-6-5-15-11-16(27-14(2)26)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21H,6-12H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.967 g/mol  logS: -5.72294  SlogP: 5.7233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925336  Sterimol/B1: 2.10945  Sterimol/B2: 3.44792  Sterimol/B3: 4.16539
  Sterimol/B4: 6.80593  Sterimol/L: 16.7498 
 
 Surface and Volume Properties
  Accessible surface: 600.565  Positive charged surface: 369.669  Negative charged surface: 230.896  Volume: 382.75
  Hydrophobic surface: 438.911  Hydrophilic surface: 161.654
 
 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.