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IBS-ZINC05164703

 MMsINC code: MMs01927033
Type: Neutral
Formula: C24H25NO6
SMILES:   O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1c(CN1CCC(CC1)C)c(O)cc2
InChI:   InChI=1/C24H25NO6/c1-15-9-11-25(12-10-15)13-19-20(26)8-7-18-22(27)21(14-30-23(18)19)31-17-5-3-16(4-6-17)24(28)29-2/h3-8,14-15,26H,9-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.46113  SlogP: 4.1726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747224  Sterimol/B1: 2.37004  Sterimol/B2: 2.7133  Sterimol/B3: 5.36
  Sterimol/B4: 10.0299  Sterimol/L: 17.878 
 
 Surface and Volume Properties
  Accessible surface: 708.225  Positive charged surface: 485.395  Negative charged surface: 222.83  Volume: 396.25
  Hydrophobic surface: 569.276  Hydrophilic surface: 138.949
 
 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


MMs01927034
IBS-ZINC05164703