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NCID-ZINC05541312

 MMsINC code: MMs02471938
Type: Neutral
Formula: C18H25Cl2N3O5
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C18H25Cl2N3O5/c19-7-9-23(10-8-20)13-3-1-12(2-4-13)11-14(21)17(26)22-15(18(27)28)5-6-16(24)25/h1-4,14-15H,5-11,21H2,(H,22,26)(H,24,25)(H,27,28)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.32 g/mol  logS: -2.81718  SlogP: 1.27457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780998  Sterimol/B1: 3.45257  Sterimol/B2: 4.8058  Sterimol/B3: 5.14504
  Sterimol/B4: 5.23757  Sterimol/L: 18.0861 
 
 Surface and Volume Properties
  Accessible surface: 710.251  Positive charged surface: 385.8  Negative charged surface: 324.451  Volume: 385.125
  Hydrophobic surface: 297.73  Hydrophilic surface: 412.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02471939
NCID-ZINC05541312