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PUBCHEM-ZINC04775855

 MMsINC code: MMs03169666
Type: Neutral
Formula: C25H30O3
SMILES:   OC1CCC2C3C(C4C(=CC3)C(C(=O)c3ccccc3)C(=O)CC4)CCC12C
InChI:   InChI=1/C25H30O3/c1-25-14-13-17-16-9-11-21(26)23(24(28)15-5-3-2-4-6-15)19(16)8-7-18(17)20(25)10-12-22(25)27/h2-6,8,16-18,20,22-23,27H,7,9-14H2,1H3/t16-,17-,18-,20-,22-,23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -5.28936  SlogP: 4.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119358  Sterimol/B1: 2.14314  Sterimol/B2: 3.27523  Sterimol/B3: 5.04324
  Sterimol/B4: 7.08066  Sterimol/L: 18.1233 
 
 Surface and Volume Properties
  Accessible surface: 614.768  Positive charged surface: 404.531  Negative charged surface: 210.237  Volume: 380.375
  Hydrophobic surface: 494.082  Hydrophilic surface: 120.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03169667
PUBCHEM-ZINC04775855