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NCID-ZINC05665215

 MMsINC code: MMs02485681
Type: Neutral
Formula: C26H32O6
SMILES:   O1C(C2C(O)C(=O)C3(C45OC4CC(C5(CCC3C2(C=CC1=O)C)C)c1ccoc1)C)(
C)C
InChI:   InChI=1/C26H32O6/c1-22(2)20-19(28)21(29)25(5)16(23(20,3)9-7-18(27)32-22)6-10-24(4)15(14-8-11-30-13-14)12-17-26(24,25)31-17/h7-9,11,13,15-17,19-20,28H,6,10,12H2,1-5H3/t15-,16+,17+,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)=226.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.536 g/mol  logS: -5.05665  SlogP: 3.7848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16525  Sterimol/B1: 2.05549  Sterimol/B2: 5.10117  Sterimol/B3: 5.24921
  Sterimol/B4: 6.28429  Sterimol/L: 16.0928 
 
 Surface and Volume Properties
  Accessible surface: 597.212  Positive charged surface: 337.124  Negative charged surface: 260.089  Volume: 410.625
  Hydrophobic surface: 403.567  Hydrophilic surface: 193.645
 
 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.