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PUBCHEM-ZINC05767425

 MMsINC code: MMs03380193
Type: Neutral
Formula: C21H28O5
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)\C=C(\C=C)/C)C2(C)C(O)C1)C
InChI:   InChI=1/C21H28O5/c1-5-13(2)9-18(23)24-11-20-7-6-14(3)8-16(20)26-17-10-15(22)19(20,4)21(17)12-25-21/h5,8-9,15-17,22H,1,6-7,10-12H2,2-4H3/b13-9+/t15-,16-,17+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.45 g/mol  logS: -4.30028  SlogP: 2.6957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1735  Sterimol/B1: 2.12982  Sterimol/B2: 3.52083  Sterimol/B3: 4.44494
  Sterimol/B4: 9.19462  Sterimol/L: 15.833 
 
 Surface and Volume Properties
  Accessible surface: 586.706  Positive charged surface: 370.937  Negative charged surface: 215.769  Volume: 351
  Hydrophobic surface: 451.269  Hydrophilic surface: 135.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.