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PUBCHEM-ZINC05276705

 MMsINC code: MMs03230552
Type: Neutral
Formula: C25H38O2
SMILES:   OC1CC2=CCC3C4CC(C(=O)C4(CCC3C2(CC1)C)C)C1CCCCC1
InChI:   InChI=1/C25H38O2/c1-24-12-10-18(26)14-17(24)8-9-19-21(24)11-13-25(2)22(19)15-20(23(25)27)16-6-4-3-5-7-16/h8,16,18-22,26H,3-7,9-15H2,1-2H3/t18-,19-,20-,21+,22-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.577 g/mol  logS: -6.18675  SlogP: 5.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856707  Sterimol/B1: 1.96976  Sterimol/B2: 4.44673  Sterimol/B3: 4.90082
  Sterimol/B4: 6.09356  Sterimol/L: 17.4572 
 
 Surface and Volume Properties
  Accessible surface: 602.283  Positive charged surface: 454.985  Negative charged surface: 147.298  Volume: 387.375
  Hydrophobic surface: 494.853  Hydrophilic surface: 107.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.