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NCID-ZINC04804598

 MMsINC code: MMs02408752
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)=146.868 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: 0.0996999  Sterimol/B1: 2.27664  Sterimol/B2: 4.66851  Sterimol/B3: 5.173
  Sterimol/B4: 5.44408  Sterimol/L: 17.3521 
 
 Surface and Volume Properties
  Accessible surface: 610.306  Positive charged surface: 449.361  Negative charged surface: 160.944  Volume: 404.125
  Hydrophobic surface: 488.798  Hydrophilic surface: 121.508
 
 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.