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PUBCHEM-ZINC06911478

 MMsINC code: MMs03901157
Type: Neutral
Formula: C18H20ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C18H20ClN3O4/c1-10(17(24)22-7-3-4-14(22)18(25)26)20-16(23)15-9-11-8-12(19)5-6-13(11)21(15)2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,20,23)(H,25,26)/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.828 g/mol  logS: -3.54414  SlogP: 2.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579318  Sterimol/B1: 2.419  Sterimol/B2: 2.67711  Sterimol/B3: 5.46603
  Sterimol/B4: 7.16936  Sterimol/L: 17.7294 
 
 Surface and Volume Properties
  Accessible surface: 623.695  Positive charged surface: 359.325  Negative charged surface: 258.744  Volume: 339.25
  Hydrophobic surface: 464.87  Hydrophilic surface: 158.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03901158
PUBCHEM-ZINC06911478