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AURORAFEINCHEMIE-ZINC03852197

 MMsINC code: MMs00457449
Type: Neutral
Formula: C29H48O
SMILES:   OC1CCC2(C(CC=C3C2=CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1C)C
InChI:   InChI=1/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h12,14,19-23,26,30H,8-11,13,15-18H2,1-7H3/t20-,21-,22-,23-,26-,27-,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.031  SlogP: 7.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987683  Sterimol/B1: 2.15937  Sterimol/B2: 4.3476  Sterimol/B3: 4.952
  Sterimol/B4: 6.69129  Sterimol/L: 20.1737 
 
 Surface and Volume Properties
  Accessible surface: 697.983  Positive charged surface: 516.921  Negative charged surface: 181.062  Volume: 457.75
  Hydrophobic surface: 524.377  Hydrophilic surface: 173.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.