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PUBCHEM-ZINC04532826

 MMsINC code: MMs03130415
Type: Neutral
Formula: C29H44O3
SMILES:   O(C(=O)C)C1CC2CC=C3C(C2(CC1)C)C(=O)CC1(C3CCC1C(CCC=C(C)C)C)C
InChI:   InChI=1/C29H44O3/c1-18(2)8-7-9-19(3)24-12-13-25-23-11-10-21-16-22(32-20(4)30)14-15-28(21,5)27(23)26(31)17-29(24,25)6/h8,11,19,21-22,24-25,27H,7,9-10,12-17H2,1-6H3/t19-,21-,22-,24-,25-,27-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.668 g/mol  logS: -8.16181  SlogP: 7.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794048  Sterimol/B1: 2.20547  Sterimol/B2: 4.92442  Sterimol/B3: 6.03884
  Sterimol/B4: 6.74182  Sterimol/L: 20.0754 
 
 Surface and Volume Properties
  Accessible surface: 736.145  Positive charged surface: 507.084  Negative charged surface: 229.061  Volume: 461.5
  Hydrophobic surface: 605.495  Hydrophilic surface: 130.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.