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AURORAFEINCHEMIE-ZINC04073274

 MMsINC code: MMs00466290
Type: Neutral
Formula: C30H50O
SMILES:   O(C)C1CC2=CCC3C4CCC(C(\C=C\C(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C30H50O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h9-11,20-22,24-28H,8,12-19H2,1-7H3/b10-9+/t21-,22+,24+,25+,26-,27-,28-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -11.1751  SlogP: 8.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133188  Sterimol/B1: 2.54836  Sterimol/B2: 4.70454  Sterimol/B3: 6.69169
  Sterimol/B4: 7.56529  Sterimol/L: 17.933 
 
 Surface and Volume Properties
  Accessible surface: 714.537  Positive charged surface: 553.255  Negative charged surface: 161.283  Volume: 474.625
  Hydrophobic surface: 594.792  Hydrophilic surface: 119.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.