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ENAMINE-ZINC03262502

 MMsINC code: MMs01337573
Type: Neutral
Formula: C26H25NO4
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C)C(C(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C26H25NO4/c1-4-19-11-15-21(16-12-19)27-25(29)18(3)31-26(30)23-8-6-5-7-22(23)24(28)20-13-9-17(2)10-14-20/h5-16,18H,4H2,1-3H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -7.62612  SlogP: 4.97239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768339  Sterimol/B1: 3.60094  Sterimol/B2: 4.95046  Sterimol/B3: 6.49981
  Sterimol/B4: 6.56463  Sterimol/L: 18.8785 
 
 Surface and Volume Properties
  Accessible surface: 740.24  Positive charged surface: 431.442  Negative charged surface: 308.797  Volume: 412.25
  Hydrophobic surface: 620.624  Hydrophilic surface: 119.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.