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AURORAFEINCHEMIE-ZINC04024148

 MMsINC code: MMs00461004
Type: Neutral
Formula: C22H32O2
SMILES:   O=C1CCC2(C3C(C4CC(C)C(C(=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18-,19-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -6.53082  SlogP: 4.9695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255439  Sterimol/B1: 2.46358  Sterimol/B2: 3.15474  Sterimol/B3: 5.65999
  Sterimol/B4: 6.82262  Sterimol/L: 13.2227 
 
 Surface and Volume Properties
  Accessible surface: 531.056  Positive charged surface: 351.57  Negative charged surface: 179.486  Volume: 341.375
  Hydrophobic surface: 411.46  Hydrophilic surface: 119.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.