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AURORAFEINCHEMIE-ZINC03881949

 MMsINC code: MMs00457629
Type: Neutral
Formula: C20H26O2
SMILES:   OC1(CCC2C3C(C4=C(CC(=O)CC4)CC3)CCC12C)C#C
InChI:   InChI=1/C20H26O2/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/h1,16-18,22H,4-12H2,2H3/t16-,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -4.04938  SlogP: 3.63661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354542  Sterimol/B1: 2.73568  Sterimol/B2: 4.85022  Sterimol/B3: 4.95206
  Sterimol/B4: 5.91736  Sterimol/L: 12.914 
 
 Surface and Volume Properties
  Accessible surface: 490.866  Positive charged surface: 330.051  Negative charged surface: 160.815  Volume: 304.5
  Hydrophobic surface: 391.041  Hydrophilic surface: 99.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.