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AURORAFEINCHEMIE-ZINC04026658

 MMsINC code: MMs00461807
Type: Neutral
Formula: C22H36O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)CCC
InChI:   InChI=1/C22H36O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h15,17-19,24H,4-14H2,1-3H3/t15-,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)=131.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.59081  SlogP: 5.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270679  Sterimol/B1: 2.12768  Sterimol/B2: 3.73282  Sterimol/B3: 4.68072
  Sterimol/B4: 8.17067  Sterimol/L: 12.2089 
 
 Surface and Volume Properties
  Accessible surface: 543.461  Positive charged surface: 389.711  Negative charged surface: 153.75  Volume: 352
  Hydrophobic surface: 420.875  Hydrophilic surface: 122.586
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.