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ENAMINE-ZINC04846333

 MMsINC code: MMs01557174
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C21H22N2O6/c1-13(20(24)22-17-9-5-7-14-6-3-4-8-16(14)17)29-21(25)15-10-11-19(28-2)18(12-15)23(26)27/h3-4,6,8,10-13,17H,5,7,9H2,1-2H3,(H,22,24)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -5.77576  SlogP: 3.43797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593704  Sterimol/B1: 2.08552  Sterimol/B2: 3.60953  Sterimol/B3: 6.14192
  Sterimol/B4: 6.31421  Sterimol/L: 18.841 
 
 Surface and Volume Properties
  Accessible surface: 662.625  Positive charged surface: 401.912  Negative charged surface: 260.712  Volume: 364.125
  Hydrophobic surface: 497.61  Hydrophilic surface: 165.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.