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FDA-ZINC03830806

 MMsINC code: MMs01726725
Type: Neutral
Formula: C20H28O2
SMILES:   OC1(CCC2C3C(C4C(=CC(O)CC4)CC3)CCC12C)C#C
InChI:   InChI=1/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16-,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -4.65346  SlogP: 3.28431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169687  Sterimol/B1: 2.58865  Sterimol/B2: 3.95308  Sterimol/B3: 4.25065
  Sterimol/B4: 5.15257  Sterimol/L: 14.416 
 
 Surface and Volume Properties
  Accessible surface: 515.207  Positive charged surface: 360.136  Negative charged surface: 155.071  Volume: 310.625
  Hydrophobic surface: 402.925  Hydrophilic surface: 112.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.