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FDA-ZINC03830667

 MMsINC code: MMs01726593
Type: Neutral
Formula: C22H30O
SMILES:   OC1(CCC2C3C(C4C(CC3)=CCCC4)C(CC12CC)=C)C#C
InChI:   InChI=1/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19+,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.481 g/mol  logS: -5.85784  SlogP: 4.86971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197933  Sterimol/B1: 2.24013  Sterimol/B2: 2.84726  Sterimol/B3: 5.28099
  Sterimol/B4: 6.70746  Sterimol/L: 13.8766 
 
 Surface and Volume Properties
  Accessible surface: 516.512  Positive charged surface: 359.751  Negative charged surface: 156.762  Volume: 332.5
  Hydrophobic surface: 434.532  Hydrophilic surface: 81.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.