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AURORAFEINCHEMIE-ZINC03881629

 MMsINC code: MMs00457564
Type: Neutral
Formula: C23H30O3
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#C
InChI:   InChI=1/C23H30O3/c1-5-23(26-15(2)24)13-10-20-18-7-6-16-14-17(25)8-11-21(16,3)19(18)9-12-22(20,23)4/h1,14,18-20H,6-13H2,2-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.49 g/mol  logS: -6.00079  SlogP: 4.45341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138092  Sterimol/B1: 2.57012  Sterimol/B2: 3.00845  Sterimol/B3: 5.56914
  Sterimol/B4: 6.58428  Sterimol/L: 16.9242 
 
 Surface and Volume Properties
  Accessible surface: 573.991  Positive charged surface: 364.62  Negative charged surface: 209.371  Volume: 360.625
  Hydrophobic surface: 475.988  Hydrophilic surface: 98.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.