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IFLAB-ZINC02692990

 MMsINC code: MMs01994230
Type: Neutral
Formula: C24H28O5
SMILES:   O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1cc(O)c(OC)cc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C24H28O5/c1-23(2)9-15(26)21-18(11-23)29-19-12-24(3,4)10-16(27)22(19)20(21)13-6-7-17(28-5)14(25)8-13/h6-8,20,25H,9-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.483 g/mol  logS: -5.58721  SlogP: 4.801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243204  Sterimol/B1: 2.75628  Sterimol/B2: 4.79466  Sterimol/B3: 5.45224
  Sterimol/B4: 8.01718  Sterimol/L: 14.502 
 
 Surface and Volume Properties
  Accessible surface: 625.979  Positive charged surface: 444.572  Negative charged surface: 181.407  Volume: 382.75
  Hydrophobic surface: 450.035  Hydrophilic surface: 175.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.