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AURORAFEINCHEMIE-ZINC04027891

 MMsINC code: MMs00462465
Type: Neutral
Formula: C22H30O3
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(O)CC1)C=C3)C
InChI:   InChI=1/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,15-18,23H,5-12H2,1-2H3/t15-,16-,17-,18+,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -4.56865  SlogP: 4.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190287  Sterimol/B1: 2.98293  Sterimol/B2: 3.95028  Sterimol/B3: 4.61843
  Sterimol/B4: 5.65564  Sterimol/L: 15.7791 
 
 Surface and Volume Properties
  Accessible surface: 525.755  Positive charged surface: 350.563  Negative charged surface: 175.192  Volume: 339.125
  Hydrophobic surface: 370.417  Hydrophilic surface: 155.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.