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IBS-ZINC06623739

 MMsINC code: MMs01957615
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1c2c(ccc(OC(C(=O)NCCc3c4c([nH]c3)cccc4)C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C25H26N2O4/c1-3-6-17-13-24(28)31-23-14-19(9-10-21(17)23)30-16(2)25(29)26-12-11-18-15-27-22-8-5-4-7-20(18)22/h4-5,7-10,13-16,27H,3,6,11-12H2,1-2H3,(H,26,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.80127  SlogP: 4.39657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448054  Sterimol/B1: 2.63073  Sterimol/B2: 3.25849  Sterimol/B3: 6.28463
  Sterimol/B4: 7.23984  Sterimol/L: 22.1961 
 
 Surface and Volume Properties
  Accessible surface: 740.286  Positive charged surface: 448.633  Negative charged surface: 287.257  Volume: 406.5
  Hydrophobic surface: 534.477  Hydrophilic surface: 205.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.