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IBS-ZINC04040059

 MMsINC code: MMs01876709
Type: Neutral
Formula: C26H32O5
SMILES:   O1c2cc(OCC3C4(C(CC=C3C)C(C)(C)C(OC(=O)C)CC4)C)ccc2C=CC1=O
InChI:   InChI=1/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h6-9,11,14,20,22-23H,10,12-13,15H2,1-5H3/t20-,22-,23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.537 g/mol  logS: -5.99939  SlogP: 5.338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606405  Sterimol/B1: 2.62498  Sterimol/B2: 3.24887  Sterimol/B3: 4.1211
  Sterimol/B4: 8.25563  Sterimol/L: 20.4228 
 
 Surface and Volume Properties
  Accessible surface: 673.845  Positive charged surface: 406.872  Negative charged surface: 266.974  Volume: 417.75
  Hydrophobic surface: 514.749  Hydrophilic surface: 159.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.