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PUBCHEM-ZINC06487111

 MMsINC code: MMs03761915
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC(=CC(O)C1=C)C\C=C/1\C2CCC(C(CCCC(O)(C)C)C)C2(CCC\1)C
InChI:   InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h11,16,18,22-25,28-30H,2,6-10,12-15,17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.5814  SlogP: 5.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074753  Sterimol/B1: 2.23154  Sterimol/B2: 4.11201  Sterimol/B3: 4.64722
  Sterimol/B4: 7.47642  Sterimol/L: 20.4002 
 
 Surface and Volume Properties
  Accessible surface: 740.854  Positive charged surface: 540.467  Negative charged surface: 200.387  Volume: 450.25
  Hydrophobic surface: 498.618  Hydrophilic surface: 242.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.