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PUBCHEM-ZINC04532125

 MMsINC code: MMs03130151
Type: Neutral
Formula: C23H32O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC3)C(C)(C)C(=O)C=C1)C
InChI:   InChI=1/C23H32O3/c1-14(24)26-20-9-7-16-15-6-8-18-21(2,3)19(25)11-13-22(18,4)17(15)10-12-23(16,20)5/h8,11,13,15-17,20H,6-7,9-10,12H2,1-5H3/t15-,16-,17-,20-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -5.27451  SlogP: 4.8621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.258839  Sterimol/B1: 2.37244  Sterimol/B2: 3.35419  Sterimol/B3: 5.28138
  Sterimol/B4: 8.34765  Sterimol/L: 13.4026 
 
 Surface and Volume Properties
  Accessible surface: 548.501  Positive charged surface: 361.372  Negative charged surface: 187.129  Volume: 362.25
  Hydrophobic surface: 408.923  Hydrophilic surface: 139.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.