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NCID-ZINC05640839

 MMsINC code: MMs02481986
Type: Neutral
Formula: C26H32O6
SMILES:   O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1O)C(C)(C)C(=O)C=C2)C)C)C)
c1ccoc1
InChI:   InChI=1/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16-,18-,19-,20+,23+,24+,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.536 g/mol  logS: -5.38496  SlogP: 4.0854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157444  Sterimol/B1: 2.756  Sterimol/B2: 4.7604  Sterimol/B3: 4.96939
  Sterimol/B4: 5.40191  Sterimol/L: 15.919 
 
 Surface and Volume Properties
  Accessible surface: 603.636  Positive charged surface: 334.795  Negative charged surface: 268.841  Volume: 412.875
  Hydrophobic surface: 377.419  Hydrophilic surface: 226.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.