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PUBCHEM-ZINC05438272

 MMsINC code: MMs03269346
Type: Neutral
Formula: C22H26O6
SMILES:   O(C(=O)C)c1cc(OC(=O)C)cc2c1C1C(C3CC(O)C(=O)C3(CC1)C)CC2
InChI:   InChI=1/C22H26O6/c1-11(23)27-14-8-13-4-5-15-16(20(13)19(9-14)28-12(2)24)6-7-22(3)17(15)10-18(25)21(22)26/h8-9,15-18,25H,4-7,10H2,1-3H3/t15-,16+,17-,18+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.444 g/mol  logS: -4.78366  SlogP: 2.93317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120723  Sterimol/B1: 4.02363  Sterimol/B2: 4.04402  Sterimol/B3: 4.27373
  Sterimol/B4: 7.20004  Sterimol/L: 17.0451 
 
 Surface and Volume Properties
  Accessible surface: 610.644  Positive charged surface: 387.732  Negative charged surface: 222.912  Volume: 361.25
  Hydrophobic surface: 440.026  Hydrophilic surface: 170.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.