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ASINEX-ZINC00228787

 MMsINC code: MMs00094829
Type: Neutral
Formula: C19H26O3
SMILES:   O1CC2(CO)C(C(C1c1ccc(OC)cc1)C(=CC2C)C)C
InChI:   InChI=1/C19H26O3/c1-12-9-13(2)19(10-20)11-22-18(17(12)14(19)3)15-5-7-16(21-4)8-6-15/h5-9,13-14,17-18,20H,10-11H2,1-4H3/t13-,14+,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -3.30432  SlogP: 3.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202091  Sterimol/B1: 3.53057  Sterimol/B2: 4.33197  Sterimol/B3: 5.075
  Sterimol/B4: 6.38986  Sterimol/L: 14.5187 
 
 Surface and Volume Properties
  Accessible surface: 515.481  Positive charged surface: 376.769  Negative charged surface: 138.712  Volume: 304.875
  Hydrophobic surface: 414.023  Hydrophilic surface: 101.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.