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NCID-ZINC05580510

 MMsINC code: MMs02477802
Type: Neutral
Formula: C22H33Cl2N3O5
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)C(=O)NC(CCC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C22H33Cl2N3O5/c1-3-31-20(28)10-9-19(22(30)32-4-2)26-21(29)18(25)15-16-5-7-17(8-6-16)27(13-11-23)14-12-24/h5-8,18-19H,3-4,9-15,25H2,1-2H3,(H,26,29)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.428 g/mol  logS: -4.29626  SlogP: 2.23157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757059  Sterimol/B1: 2.18919  Sterimol/B2: 4.37729  Sterimol/B3: 6.38285
  Sterimol/B4: 13.0502  Sterimol/L: 19.4617 
 
 Surface and Volume Properties
  Accessible surface: 852.184  Positive charged surface: 521.099  Negative charged surface: 331.085  Volume: 458.625
  Hydrophobic surface: 509.408  Hydrophilic surface: 342.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs02477803
NCID-ZINC05580510