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PUBCHEM-ZINC03812889

 MMsINC code: MMs03076957
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)=106.813 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: 0.172393  Sterimol/B1: 2.38623  Sterimol/B2: 2.84784  Sterimol/B3: 5.59998
  Sterimol/B4: 6.22073  Sterimol/L: 14.0853 
 
 Surface and Volume Properties
  Accessible surface: 526.357  Positive charged surface: 356.563  Negative charged surface: 169.794  Volume: 323.25
  Hydrophobic surface: 409.369  Hydrophilic surface: 116.988
 
 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.