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PUBCHEM-ZINC06175921

 MMsINC code: MMs03582022
Type: Neutral
Formula: C27H38O2
SMILES:   OC1CC2=CCC3C4CC5C(C4(CCC3C2(CC1)C)C)C(=O)C=C1C5CCCC1
InChI:   InChI=1/C27H38O2/c1-26-11-9-18(28)14-17(26)7-8-20-22(26)10-12-27(2)23(20)15-21-19-6-4-3-5-16(19)13-24(29)25(21)27/h7,13,18-23,25,28H,3-6,8-12,14-15H2,1-2H3/t18-,19-,20+,21-,22-,23+,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.599 g/mol  logS: -7.65951  SlogP: 5.8517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821193  Sterimol/B1: 2.3939  Sterimol/B2: 3.98876  Sterimol/B3: 5.39448
  Sterimol/B4: 5.58889  Sterimol/L: 17.5133 
 
 Surface and Volume Properties
  Accessible surface: 606.084  Positive charged surface: 454.06  Negative charged surface: 152.024  Volume: 410
  Hydrophobic surface: 493.962  Hydrophilic surface: 112.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.