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IBS-ZINC06759071

 MMsINC code: MMs01969190
Type: Neutral
Formula: C24H27NO4
SMILES:   O1c2c(ccc(OCCN3CCCCC3)c2)C(=O)C(c2ccc(OC)cc2)=C1C
InChI:   InChI=1/C24H27NO4/c1-17-23(18-6-8-19(27-2)9-7-18)24(26)21-11-10-20(16-22(21)29-17)28-15-14-25-12-4-3-5-13-25/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)=104.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.31824  SlogP: 4.5662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442811  Sterimol/B1: 2.44617  Sterimol/B2: 2.56326  Sterimol/B3: 5.95394
  Sterimol/B4: 6.17524  Sterimol/L: 21.8894 
 
 Surface and Volume Properties
  Accessible surface: 704.555  Positive charged surface: 510.332  Negative charged surface: 194.223  Volume: 391.5
  Hydrophobic surface: 656.115  Hydrophilic surface: 48.44
 
 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


MMs01969191
IBS-ZINC06759071