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PUBCHEM-ZINC04096550

 MMsINC code: MMs03089968
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(CO)C)C
InChI:   InChI=1/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24-,25-,26+,27-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -9.89729  SlogP: 6.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482299  Sterimol/B1: 3.52489  Sterimol/B2: 4.21986  Sterimol/B3: 4.32027
  Sterimol/B4: 5.37671  Sterimol/L: 21.0143 
 
 Surface and Volume Properties
  Accessible surface: 715.948  Positive charged surface: 551.733  Negative charged surface: 164.215  Volume: 469.75
  Hydrophobic surface: 530.968  Hydrophilic surface: 184.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.