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IBS-ZINC02120394

 MMsINC code: MMs01790058
Type: Neutral
Formula: C23H40O
SMILES:   OC(CC\C=C(\CCC1C2(C(CCC1=C)C(CCC2)(C)C)C)/C)C
InChI:   InChI=1/C23H40O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,19-21,24H,2,7-8,10-16H2,1,3-6H3/b17-9+/t19-,20-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.572 g/mol  logS: -8.25618  SlogP: 6.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157169  Sterimol/B1: 2.88374  Sterimol/B2: 4.1285  Sterimol/B3: 5.52085
  Sterimol/B4: 7.99278  Sterimol/L: 15.7293 
 
 Surface and Volume Properties
  Accessible surface: 630.848  Positive charged surface: 457.149  Negative charged surface: 173.699  Volume: 382.875
  Hydrophobic surface: 487.887  Hydrophilic surface: 142.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.