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PUBCHEM-ZINC05735565

 MMsINC code: MMs03365491
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(C4=C(CC3C)CC(=O)CC4)CCC12C)C#C
InChI:   InChI=1/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.5646  SlogP: 3.88261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321306  Sterimol/B1: 2.131  Sterimol/B2: 3.97044  Sterimol/B3: 4.49098
  Sterimol/B4: 8.17958  Sterimol/L: 14.3877 
 
 Surface and Volume Properties
  Accessible surface: 515.881  Positive charged surface: 346.137  Negative charged surface: 169.743  Volume: 320.75
  Hydrophobic surface: 399.38  Hydrophilic surface: 116.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.