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ASINEX-ZINC04478069

 MMsINC code: MMs00340272
Type: Neutral
Formula: C23H32O4
SMILES:   O(C(=O)C)C1CC2C(CCCC2(c2c1cc(cc2)C(C)C)C)(C(OC)=O)C
InChI:   InChI=1/C23H32O4/c1-14(2)16-8-9-18-17(12-16)19(27-15(3)24)13-20-22(18,4)10-7-11-23(20,5)21(25)26-6/h8-9,12,14,19-20H,7,10-11,13H2,1-6H3/t19-,20+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -6.191  SlogP: 5.1505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1149  Sterimol/B1: 2.79273  Sterimol/B2: 4.06218  Sterimol/B3: 4.87757
  Sterimol/B4: 7.63849  Sterimol/L: 15.4058 
 
 Surface and Volume Properties
  Accessible surface: 629.66  Positive charged surface: 437.744  Negative charged surface: 191.916  Volume: 376.375
  Hydrophobic surface: 503.64  Hydrophilic surface: 126.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.