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IBS-ZINC06758974

 MMsINC code: MMs01969070
Type: Neutral
Formula: C24H27NO4
SMILES:   O1C=C(C(=O)c2c1c(C)c(OCCN1CCCCC1)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C24H27NO4/c1-17-22(28-15-14-25-12-4-3-5-13-25)11-10-20-23(26)21(16-29-24(17)20)18-6-8-19(27-2)9-7-18/h6-11,16H,3-5,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.17255  SlogP: 4.48452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0399174  Sterimol/B1: 2.36567  Sterimol/B2: 2.56691  Sterimol/B3: 5.85821
  Sterimol/B4: 6.17775  Sterimol/L: 22.135 
 
 Surface and Volume Properties
  Accessible surface: 691.448  Positive charged surface: 497.998  Negative charged surface: 193.449  Volume: 388.875
  Hydrophobic surface: 649.647  Hydrophilic surface: 41.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01969071
IBS-ZINC06758974