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PUBCHEM-ZINC06564309

 MMsINC code: MMs03798491
Type: Neutral
Formula: C28H44O2
SMILES:   OC1CC2CC(=O)C=3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC=3C2(CC1)C)C
InChI:   InChI=1/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,17-23,29H,9-16H2,1-6H3/b8-7+/t18-,19-,20-,21+,22+,23+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.658 g/mol  logS: -9.00571  SlogP: 6.7338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091562  Sterimol/B1: 3.65942  Sterimol/B2: 3.677  Sterimol/B3: 3.95451
  Sterimol/B4: 8.85633  Sterimol/L: 16.1205 
 
 Surface and Volume Properties
  Accessible surface: 656.669  Positive charged surface: 488.415  Negative charged surface: 168.254  Volume: 443
  Hydrophobic surface: 487.313  Hydrophilic surface: 169.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.