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MICROSOURCE-ZINC03978292

 MMsINC code: MMs02188938
Type: Neutral
Formula: C26H30O6
SMILES:   O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C=CC2=O)(C)C)C)C)C)c
1ccoc1
InChI:   InChI=1/C26H30O6/c1-22(2)9-7-17(27)24(4)15-6-10-23(3)19(14-8-11-30-13-14)31-21(29)20-26(23,32-20)25(15,5)18(28)12-16(22)24/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16-,19-,20-,23-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.52 g/mol  logS: -5.5926  SlogP: 4.2936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185875  Sterimol/B1: 2.42377  Sterimol/B2: 4.23234  Sterimol/B3: 5.73821
  Sterimol/B4: 6.0019  Sterimol/L: 14.8045 
 
 Surface and Volume Properties
  Accessible surface: 584.957  Positive charged surface: 310.63  Negative charged surface: 274.327  Volume: 404.5
  Hydrophobic surface: 385.813  Hydrophilic surface: 199.144
 
 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.