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PUBCHEM-ZINC05358825

 MMsINC code: MMs03247890
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC(=O)C(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h19-21,25-26,32H,9-18H2,1-8H3/t20-,21-,25-,26+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -8.36662  SlogP: 7.738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063517  Sterimol/B1: 3.41883  Sterimol/B2: 3.81013  Sterimol/B3: 5.13548
  Sterimol/B4: 5.14044  Sterimol/L: 21.1592 
 
 Surface and Volume Properties
  Accessible surface: 713.408  Positive charged surface: 516.884  Negative charged surface: 196.524  Volume: 483.25
  Hydrophobic surface: 528.748  Hydrophilic surface: 184.66
 
 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.