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AURORAFEINCHEMIE-ZINC04293037

 MMsINC code: MMs00469284
Type: Neutral
Formula: C27H48O
SMILES:   OC1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21-,22+,23+,24+,25-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.68 g/mol  logS: -11.3726  SlogP: 7.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778367  Sterimol/B1: 2.57972  Sterimol/B2: 4.40715  Sterimol/B3: 5.32413
  Sterimol/B4: 6.28426  Sterimol/L: 18.121 
 
 Surface and Volume Properties
  Accessible surface: 662.397  Positive charged surface: 505.749  Negative charged surface: 156.648  Volume: 436.375
  Hydrophobic surface: 528.904  Hydrophilic surface: 133.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.