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IBS-ZINC02127691

 MMsINC code: MMs01791844
Type: Neutral
Formula: C26H34O6
SMILES:   O1c2cc(OCC3C4(C(CCC3(O)C)C(C)(C)C(OC(=O)C)CC4)C)ccc2C=CC1=O
InChI:   InChI=1/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20-,21-,22-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.552 g/mol  logS: -5.81586  SlogP: 4.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146297  Sterimol/B1: 2.37318  Sterimol/B2: 4.032  Sterimol/B3: 4.50376
  Sterimol/B4: 12.268  Sterimol/L: 15.9053 
 
 Surface and Volume Properties
  Accessible surface: 688.439  Positive charged surface: 425.491  Negative charged surface: 262.948  Volume: 424.625
  Hydrophobic surface: 494.43  Hydrophilic surface: 194.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.