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IBS-ZINC02118754

 MMsINC code: MMs01789572
Type: Neutral
Formula: C24H28O5
SMILES:   O1c2cc(OCC3C4(C(C(C)(C)C(O)CC4)C(=O)C=C3C)C)ccc2C=CC1=O
InChI:   InChI=1/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20-,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.483 g/mol  logS: -5.19745  SlogP: 3.9462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613471  Sterimol/B1: 2.46123  Sterimol/B2: 3.39519  Sterimol/B3: 3.62792
  Sterimol/B4: 7.48164  Sterimol/L: 18.407 
 
 Surface and Volume Properties
  Accessible surface: 620.46  Positive charged surface: 372.288  Negative charged surface: 248.172  Volume: 379.125
  Hydrophobic surface: 444.01  Hydrophilic surface: 176.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.