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AURORAFEINCHEMIE-ZINC04025774

 MMsINC code: MMs00461400
Type: Neutral
Formula: C22H30O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)=C)C)C(=O)C
InChI:   InChI=1/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12,16-18,25H,1,5-11H2,2-4H3/t16-,17-,18+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.10683  SlogP: 4.0045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131213  Sterimol/B1: 2.59326  Sterimol/B2: 3.5482  Sterimol/B3: 3.85402
  Sterimol/B4: 7.33613  Sterimol/L: 14.8716 
 
 Surface and Volume Properties
  Accessible surface: 540.797  Positive charged surface: 340.717  Negative charged surface: 200.08  Volume: 344.875
  Hydrophobic surface: 383.528  Hydrophilic surface: 157.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.