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NCID-ZINC05640812

 MMsINC code: MMs02481967
Type: Neutral
Formula: C26H30O6
SMILES:   O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(=O)C=C2)C)C)C
)c1ccoc1
InChI:   InChI=1/C26H30O6/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/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,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)=193.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.52 g/mol  logS: -5.27915  SlogP: 4.2936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149353  Sterimol/B1: 2.64448  Sterimol/B2: 3.5052  Sterimol/B3: 5.15214
  Sterimol/B4: 7.51082  Sterimol/L: 15.8128 
 
 Surface and Volume Properties
  Accessible surface: 593.46  Positive charged surface: 314.833  Negative charged surface: 278.628  Volume: 405
  Hydrophobic surface: 378.067  Hydrophilic surface: 215.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.