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NCID-ZINC01848357

 MMsINC code: MMs02371323
Type: Neutral
Formula: C18H22N2O5
SMILES:   O=C1N(C(C(C)C)C(=O)NC(C(C)C)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C18H22N2O5/c1-9(2)13(18(24)25)19-15(21)14(10(3)4)20-16(22)11-7-5-6-8-12(11)17(20)23/h5-10,13-14H,1-4H3,(H,19,21)(H,24,25)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -3.56464  SlogP: 1.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116231  Sterimol/B1: 2.45627  Sterimol/B2: 3.5382  Sterimol/B3: 4.66151
  Sterimol/B4: 8.25805  Sterimol/L: 15.5381 
 
 Surface and Volume Properties
  Accessible surface: 570.306  Positive charged surface: 335.04  Negative charged surface: 235.266  Volume: 325.5
  Hydrophobic surface: 353.433  Hydrophilic surface: 216.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02371324
NCID-ZINC01848357