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AURORAFEINCHEMIE-ZINC03844051

 MMsINC code: MMs00456882
Type: Neutral
Formula: C22H36O2
SMILES:   OC1CCC2C3C(CCC12C)C1(CCC(CC1(CC3)C)C(=O)C)C
InChI:   InChI=1/C22H36O2/c1-14(23)15-7-12-22(4)18-9-11-21(3)17(5-6-19(21)24)16(18)8-10-20(22,2)13-15/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -6.09227  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180089  Sterimol/B1: 2.5062  Sterimol/B2: 4.17783  Sterimol/B3: 4.30557
  Sterimol/B4: 6.59994  Sterimol/L: 14.6307 
 
 Surface and Volume Properties
  Accessible surface: 531.753  Positive charged surface: 395.401  Negative charged surface: 136.353  Volume: 351.875
  Hydrophobic surface: 425.919  Hydrophilic surface: 105.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.