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PUBCHEM-ZINC04578967

 MMsINC code: MMs03137310
Type: Neutral
Formula: C30H52O
SMILES:   O(CCC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C30H52O/c1-7-19-31-24-15-17-29(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)30(27,6)18-16-28(25)29/h11,21-22,24-28H,7-10,12-20H2,1-6H3/t22-,24+,25-,26+,27+,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.745 g/mol  logS: -11.2111  SlogP: 8.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592521  Sterimol/B1: 2.84201  Sterimol/B2: 3.62612  Sterimol/B3: 4.79736
  Sterimol/B4: 8.07321  Sterimol/L: 22.1418 
 
 Surface and Volume Properties
  Accessible surface: 754.232  Positive charged surface: 578.22  Negative charged surface: 176.012  Volume: 487.75
  Hydrophobic surface: 634.118  Hydrophilic surface: 120.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.