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NCID-ZINC04759235

 MMsINC code: MMs02401263
Type: Neutral
Formula: C23H32O4
SMILES:   O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(CC(=O)C=C1CC3)C)C(=O)C
InChI:   InChI=1/C23H32O4/c1-13(24)23-19(26-20(2,3)27-23)11-18-16-7-6-14-10-15(25)12-21(14,4)17(16)8-9-22(18,23)5/h10,16-19H,6-9,11-12H2,1-5H3/t16-,17+,18-,19-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -5.43283  SlogP: 4.2174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173023  Sterimol/B1: 2.32129  Sterimol/B2: 3.80458  Sterimol/B3: 4.67231
  Sterimol/B4: 7.24069  Sterimol/L: 14.8272 
 
 Surface and Volume Properties
  Accessible surface: 566.384  Positive charged surface: 364.833  Negative charged surface: 201.551  Volume: 366.375
  Hydrophobic surface: 416.493  Hydrophilic surface: 149.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.