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IBS-ZINC01280268

 MMsINC code: MMs01765903
Type: Neutral
Formula: C22H32O4
SMILES:   o1ccc(CCC2C3(C(CCC2=C)C(CCC3)(C(OC)=O)C)C)c1CO
InChI:   InChI=1/C22H32O4/c1-15-6-9-19-21(2,11-5-12-22(19,3)20(24)25-4)17(15)8-7-16-10-13-26-18(16)14-23/h10,13,17,19,23H,1,5-9,11-12,14H2,2-4H3/t17-,19-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -5.93515  SlogP: 4.92277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219253  Sterimol/B1: 2.73282  Sterimol/B2: 5.03614  Sterimol/B3: 5.28719
  Sterimol/B4: 6.34484  Sterimol/L: 15.3595 
 
 Surface and Volume Properties
  Accessible surface: 586.89  Positive charged surface: 407.583  Negative charged surface: 179.306  Volume: 367.5
  Hydrophobic surface: 450.379  Hydrophilic surface: 136.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.