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IBS-ZINC04073840

 MMsINC code: MMs01878496
Type: Neutral
Formula: C24H32O5
SMILES:   O1c2cc(OCC3C4(C(CCC3(O)C)C(C)(C)C(O)CC4)C)ccc2C=CC1=O
InChI:   InChI=1/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19-,20-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -5.19779  SlogP: 3.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149492  Sterimol/B1: 1.98063  Sterimol/B2: 4.12591  Sterimol/B3: 6.64811
  Sterimol/B4: 8.03332  Sterimol/L: 15.9219 
 
 Surface and Volume Properties
  Accessible surface: 619.209  Positive charged surface: 400.505  Negative charged surface: 218.704  Volume: 389.125
  Hydrophobic surface: 420.893  Hydrophilic surface: 198.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.