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PUBCHEM-ZINC05453267

 MMsINC code: MMs03273546
Type: Neutral
Formula: C27H46O3
SMILES:   OC1CC2=CCC3C4CCC(C(O)(CCCC(C)C)CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O3/c1-18(2)6-5-13-27(30,17-28)24-10-9-22-21-8-7-19-16-20(29)11-14-25(19,3)23(21)12-15-26(22,24)4/h7,18,20-24,28-30H,5-6,8-17H2,1-4H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -7.33418  SlogP: 5.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570895  Sterimol/B1: 2.09636  Sterimol/B2: 4.42253  Sterimol/B3: 4.8141
  Sterimol/B4: 5.65021  Sterimol/L: 21.2971 
 
 Surface and Volume Properties
  Accessible surface: 686.468  Positive charged surface: 525.497  Negative charged surface: 160.971  Volume: 443.75
  Hydrophobic surface: 503.147  Hydrophilic surface: 183.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.