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AURORAFEINCHEMIE-ZINC04028425

 MMsINC code: MMs00462746
Type: Neutral
Formula: C21H30O2
SMILES:   O1CCC12CCC1C3C(CCC12C)C1(C(=CC(O)CC1)C=C3)C
InChI:   InChI=1/C21H30O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h3-4,13,15-18,22H,5-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.4212  SlogP: 4.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162695  Sterimol/B1: 2.88306  Sterimol/B2: 3.63888  Sterimol/B3: 4.96044
  Sterimol/B4: 5.32069  Sterimol/L: 14.6348 
 
 Surface and Volume Properties
  Accessible surface: 502.466  Positive charged surface: 318.395  Negative charged surface: 120.681  Volume: 324.75
  Hydrophobic surface: 377.24  Hydrophilic surface: 125.226
 
 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.