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NCID-ZINC04759234

 MMsINC code: MMs02401262
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)=286.314 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: 0.165873  Sterimol/B1: 2.22358  Sterimol/B2: 4.22769  Sterimol/B3: 4.41673
  Sterimol/B4: 6.54097  Sterimol/L: 15.9608 
 
 Surface and Volume Properties
  Accessible surface: 560.345  Positive charged surface: 361.664  Negative charged surface: 198.68  Volume: 359.5
  Hydrophobic surface: 414.972  Hydrophilic surface: 145.373
 
 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.