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PUBCHEM-ZINC06634232

 MMsINC code: MMs03830977
Type: Neutral
Formula: C24H36O5
SMILES:   O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)CO
InChI:   InChI=1/C24H36O5/c1-21(2)28-20-12-18-16-6-5-14-11-15(26)7-9-22(14,3)17(16)8-10-23(18,4)24(20,29-21)19(27)13-25/h5,15-18,20,25-26H,6-13H2,1-4H3/t15-,16-,17-,18-,20-,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.547 g/mol  logS: -4.89081  SlogP: 3.3717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211484  Sterimol/B1: 2.89307  Sterimol/B2: 4.12231  Sterimol/B3: 4.6456
  Sterimol/B4: 7.66394  Sterimol/L: 14.5827 
 
 Surface and Volume Properties
  Accessible surface: 580.342  Positive charged surface: 420.195  Negative charged surface: 160.146  Volume: 395.125
  Hydrophobic surface: 393.621  Hydrophilic surface: 186.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.