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PUBCHEM-ZINC04537783

 MMsINC code: MMs03131214
Type: Neutral
Formula: C30H50O2
SMILES:   O=C1CCC2(C(CCC3(C2CCC2C3(CCC2C(O)(CCC=C(C)C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22-,23+,24+,27+,28-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=300.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -8.99033  SlogP: 7.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797948  Sterimol/B1: 2.02162  Sterimol/B2: 3.87982  Sterimol/B3: 4.6981
  Sterimol/B4: 5.76851  Sterimol/L: 20.0736 
 
 Surface and Volume Properties
  Accessible surface: 693.338  Positive charged surface: 475.787  Negative charged surface: 217.551  Volume: 474.125
  Hydrophobic surface: 553.648  Hydrophilic surface: 139.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.