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PUBCHEM-ZINC03876125

 MMsINC code: MMs03083248
Type: Neutral
Formula: C30H52O2
SMILES:   O1c2c(CCC1(CCCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C30H52O2/c1-21(2)13-11-15-23(4)17-12-16-22(3)14-9-10-19-30(8)20-18-27-26(7)28(31)24(5)25(6)29(27)32-30/h21-23,31H,9-20H2,1-8H3/t22-,23+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.744 g/mol  logS: -10.5248  SlogP: 9.23033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136103  Sterimol/B1: 1.969  Sterimol/B2: 3.35785  Sterimol/B3: 3.40062
  Sterimol/B4: 8.78029  Sterimol/L: 26.7551 
 
 Surface and Volume Properties
  Accessible surface: 866.972  Positive charged surface: 648.602  Negative charged surface: 218.37  Volume: 513.125
  Hydrophobic surface: 736.566  Hydrophilic surface: 130.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.