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ENAMINE-ZINC03488372

 MMsINC code: MMs01469670
Type: Neutral
Formula: C25H23NO5
SMILES:   O(Cc1ccccc1)c1ccccc1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O
InChI:   InChI=1/C25H23NO5/c1-17(27)20-11-8-12-21(15-20)26-24(28)18(2)31-25(29)22-13-6-7-14-23(22)30-16-19-9-4-3-5-10-19/h3-15,18H,16H2,1-2H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -6.2208  SlogP: 4.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086821  Sterimol/B1: 2.21217  Sterimol/B2: 4.53872  Sterimol/B3: 7.40087
  Sterimol/B4: 7.89001  Sterimol/L: 18.9082 
 
 Surface and Volume Properties
  Accessible surface: 741.32  Positive charged surface: 424.938  Negative charged surface: 316.382  Volume: 402
  Hydrophobic surface: 614.243  Hydrophilic surface: 127.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.