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ENAMINE-ZINC03445454

 MMsINC code: MMs01447058
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)NCC(OC(C(=O)Nc1ccc(cc1)CC)C)=O
InChI:   InChI=1/C21H24N2O5/c1-4-15-8-10-17(11-9-15)23-20(25)14(2)28-19(24)13-22-21(26)16-6-5-7-18(12-16)27-3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -5.30234  SlogP: 2.55777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239262  Sterimol/B1: 3.38472  Sterimol/B2: 3.59116  Sterimol/B3: 4.26629
  Sterimol/B4: 4.51651  Sterimol/L: 25.0662 
 
 Surface and Volume Properties
  Accessible surface: 709.793  Positive charged surface: 457.396  Negative charged surface: 252.397  Volume: 370.25
  Hydrophobic surface: 536.144  Hydrophilic surface: 173.649
 
 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.