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IBS-ZINC02112609

 MMsINC code: MMs01787930
Type: Neutral
Formula: C23H32O2
SMILES:   O=C1C=C2CCC3C4CC(C)C(C(=O)C)(C)C4(CCC3C2(C=C1)C)C
InChI:   InChI=1/C23H32O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h8,10,13-14,18-20H,6-7,9,11-12H2,1-5H3/t14-,18-,19+,20+,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.507 g/mol  logS: -7.15472  SlogP: 5.1356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159309  Sterimol/B1: 2.54279  Sterimol/B2: 2.7392  Sterimol/B3: 4.69885
  Sterimol/B4: 6.62248  Sterimol/L: 14.8089 
 
 Surface and Volume Properties
  Accessible surface: 539.881  Positive charged surface: 337.542  Negative charged surface: 202.339  Volume: 351.625
  Hydrophobic surface: 399.709  Hydrophilic surface: 140.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.