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CHEMSTAR-ZINC04018260

 MMsINC code: MMs01088556
Type: Neutral
Formula: C27H30O5
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1cc2c(cc1O)cccc2)(C)
C
InChI:   InChI=1/C27H30O5/c1-26(2)11-19(29)24(20(30)12-26)23(25-21(31)13-27(3,4)14-22(25)32)17-9-15-7-5-6-8-16(15)10-18(17)28/h5-10,23-24,28,31H,11-14H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.532 g/mol  logS: -6.0402  SlogP: 5.4046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221838  Sterimol/B1: 4.27925  Sterimol/B2: 4.70469  Sterimol/B3: 4.78089
  Sterimol/B4: 9.31451  Sterimol/L: 13.5345 
 
 Surface and Volume Properties
  Accessible surface: 664.142  Positive charged surface: 402.561  Negative charged surface: 252.318  Volume: 417.75
  Hydrophobic surface: 494.721  Hydrophilic surface: 169.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01088558
CHEMSTAR-ZINC04018260


MMs01088557
CHEMSTAR-ZINC04018260


MMs01088559
CHEMSTAR-ZINC04018260