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NCID-ZINC04829525

 MMsINC code: MMs02410687
Type: Neutral
Formula: C29H50O2
SMILES:   O(CCO)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3/t21-,23-,24+,25-,26-,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -10.4796  SlogP: 7.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859376  Sterimol/B1: 2.53058  Sterimol/B2: 3.41199  Sterimol/B3: 5.76099
  Sterimol/B4: 9.08777  Sterimol/L: 18.9876 
 
 Surface and Volume Properties
  Accessible surface: 739.436  Positive charged surface: 573.299  Negative charged surface: 166.137  Volume: 469.5
  Hydrophobic surface: 591.82  Hydrophilic surface: 147.616
 
 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.