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ENAMINE-ZINC05182106

 MMsINC code: MMs01595334
Type: Neutral
Formula: C24H23NO5
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)C(OC(=O)c2ccc(cc2)CO)C)cc1
InChI:   InChI=1/C24H23NO5/c1-17(30-24(28)20-9-7-18(15-26)8-10-20)23(27)25-21-11-13-22(14-12-21)29-16-19-5-3-2-4-6-19/h2-14,17,26H,15-16H2,1H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -5.67955  SlogP: 4.4747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224182  Sterimol/B1: 2.22696  Sterimol/B2: 2.40727  Sterimol/B3: 4.64245
  Sterimol/B4: 8.25147  Sterimol/L: 23.47 
 
 Surface and Volume Properties
  Accessible surface: 740.55  Positive charged surface: 439.749  Negative charged surface: 300.801  Volume: 390
  Hydrophobic surface: 576.749  Hydrophilic surface: 163.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.